1-octadec-9-enyl-1,2,4-triazol-3-amine

C20H38N4 — CID 54321709

IUPAC1-octadec-9-enyl-1,2,4-triazol-3-amine
SMILESCCCCCCCCC=CCCCCCCCCn1cnc(N)n1
InChIInChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-22-20(21)23-24/h9-10,19H,2-8,11-18H2,1H3,(H2,21,23)
InChIKeySSCWCRSLZICMFR-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.90
Rot. Bonds16

About 1-octadec-9-enyl-1,2,4-triazol-3-amine

1-octadec-9-enyl-1,2,4-triazol-3-amine (PubChem CID 54321709) has the molecular formula C20H38N4 and a molecular weight of 334.55 g/mol. Its IUPAC name is 1-octadec-9-enyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-octadec-9-enyl-1,2,4-triazol-3-amine
PubChem CID54321709
Molecular FormulaC20H38N4
Molecular Weight334.55 g/mol
Exact Mass334.31
IUPAC Name1-octadec-9-enyl-1,2,4-triazol-3-amine
SMILESCCCCCCCCC=CCCCCCCCCn1cnc(N)n1
InChIInChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-22-20(21)23-24/h9-10,19H,2-8,11-18H2,1H3,(H2,21,23)
InChIKeySSCWCRSLZICMFR-UHFFFAOYSA-N
XLogP5.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-octadec-9-enyl-1,2,4-triazol-3-amine (CID 54321709) is 1-octadec-9-enyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-octadec-9-enyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-octadec-9-enyl-1,2,4-triazol-3-amine is CCCCCCCCC=CCCCCCCCCn1cnc(N)n1.
What is the InChIKey of 1-octadec-9-enyl-1,2,4-triazol-3-amine?
The InChIKey is SSCWCRSLZICMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-22-20(21)23-24/h9-10,19H,2-8,11-18H2,1H3,(H2,21,23).
What are the key properties of 1-octadec-9-enyl-1,2,4-triazol-3-amine?
1-octadec-9-enyl-1,2,4-triazol-3-amine has a molecular weight of 334.55 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 54321709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).