1-(n,n-bis(2-ethylhexyl)aminomethyl)-1,2,4-triazole
fo-d6c3c02a6b5b5f95
Identity
- Type
- Neutral molecule
- CAS
- 91273-04-0
- EC
- 401-280-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
5- 1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-
- Irgamet 30
- N,N-Bis(2-ethylhexyl)-1,2,4-triazol-1-ylmethanamine
- N,N-Bis(2-ethylhexyl)-1H-1,2,4-triazole-1-methanamine
- TA-LX
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | AVBBHCMDRGQBNW-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3 |
| IUPAC name chemrof:IUPAC_name | 1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)- |
| Molecular formula chemrof:molecular_formula | C19H38N4 |
| Molecular mass chemrof:molecular_mass | 322.541 |
| Monoisotopic mass chemrof:monoisotopic_mass | 322.309647 |
| SMILES string chemrof:smiles_string | CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1 |
Known URLs
8Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=91273-04-0 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.100.322 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.109.456 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID40869077 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NM78SNH3G3 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J94.824A | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/163595 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27284953 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 2ce0becc-14ff-4513-a9ad-d6a705353da8 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 19833b91-fdbb-4bbd-87bb-977661be52f0 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 86f0369b-0df1-41a1-badb-e4485a33b0bd | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| c48ffbde-cbf7-4842-8ce0-b9c48ff8a33a | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08f8bf48-1a24-44cf-98fe-d90382018f48 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 96a16e29-9fdc-4cb2-9247-39bfdff20de7 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 4321b4f8-f238-4441-a0ab-daeef7deb3df | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| c841fb5c-a0e1-4025-8316-9a4f8f2d7c36 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 8f9c39c0-6bc4-4a96-b622-7cb532f4dc1b | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 5b5db6f0-fd0e-4e23-9d69-022fc92ee34f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 603b7a13-d4e3-4385-95b5-ce4dd664b623 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 69a922b2-5caa-44ed-8e80-23bbd1025f45 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| f3e74a1e-a750-40d7-b4bc-a009a99e93c3 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-d6c3c02a6b5b5f95",
"prefLabel": [
{
"@value": "1-(n,n-bis(2-ethylhexyl)aminomethyl)-1,2,4-triazole",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91273-04-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Irgamet 30",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91273-04-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-Bis(2-ethylhexyl)-1,2,4-triazol-1-ylmethanamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91273-04-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N-Bis(2-ethylhexyl)-1H-1,2,4-triazole-1-methanamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91273-04-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "TA-LX",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:91273-04-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C19H38N4"
],
"attested_by": {
"C19H38N4": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"AVBBHCMDRGQBNW-UHFFFAOYSA-N"
],
"attested_by": {
"AVBBHCMDRGQBNW-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
]
}
],
"attested_by": {
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
]
}
],
"attested_by": {
"InChI=1S/C19H38N4/c1-5-9-11-18(7-3)13-22(17-23-16-20-15-21-23)14-19(8-4)12-10-6-2/h15-16,18-19H,5-14,17H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-"
]
},
"attested_by": {
"1H-1,2,4-Triazole-1-methanamine, N,N-bis(2-ethylhexyl)-": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
322.541
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)CN1C=NC=N1"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
]
}
],
"attested_by": {
"322.541": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
322.309647
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)CN1C=NC=N1"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)CN(CC(CC)CCCC)Cn1cncn1"
]
}
],
"attested_by": {
"322.309647": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J94.824A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91273-04-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.100.322",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91273-04-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.109.456",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91273-04-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=91273-04-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"91273-04-0"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID40869077",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91273-04-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/NM78SNH3G3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91273-04-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/163595",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[91273-04-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27284953",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:163595;CAS:91273-04-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[91273-04-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "08f8bf48-1a24-44cf-98fe-d90382018f48",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"91273-04-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=91273-04-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"401-280-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=401-280-0"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works