1-Heptadec-8-enyl-1,2,4-triazol-3-amine

C19H36N4 — CID 67240735

IUPAC1-heptadec-8-enyl-1,2,4-triazol-3-amine
SMILESCCCCCCCCC=CCCCCCCCN1C=NC(=N1)N
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-21-19(20)22-23/h9-10,18H,2-8,11-17H2,1H3,(H2,20,22)
InChIKeyLNVWIXRINVCMOS-UHFFFAOYSA-N
MW320.50 g/mol
LogP6.90
Rot. Bonds15

About 1-Heptadec-8-enyl-1,2,4-triazol-3-amine

1-Heptadec-8-enyl-1,2,4-triazol-3-amine (PubChem CID 67240735) has the molecular formula C19H36N4 and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-heptadec-8-enyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-Heptadec-8-enyl-1,2,4-triazol-3-amine
PubChem CID67240735
Molecular FormulaC19H36N4
Molecular Weight320.50 g/mol
Exact Mass320.29
IUPAC Name1-heptadec-8-enyl-1,2,4-triazol-3-amine
SMILESCCCCCCCCC=CCCCCCCCN1C=NC(=N1)N
InChIInChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-21-19(20)22-23/h9-10,18H,2-8,11-17H2,1H3,(H2,20,22)
InChIKeyLNVWIXRINVCMOS-UHFFFAOYSA-N
XLogP6.90
TPSA56.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity281

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-Heptadec-8-enyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-Heptadec-8-enyl-1,2,4-triazol-3-amine (CID 67240735) is 1-heptadec-8-enyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-Heptadec-8-enyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-Heptadec-8-enyl-1,2,4-triazol-3-amine is CCCCCCCCC=CCCCCCCCN1C=NC(=N1)N.
What is the InChIKey of 1-Heptadec-8-enyl-1,2,4-triazol-3-amine?
The InChIKey is LNVWIXRINVCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-21-19(20)22-23/h9-10,18H,2-8,11-17H2,1H3,(H2,20,22).
What are the key properties of 1-Heptadec-8-enyl-1,2,4-triazol-3-amine?
1-Heptadec-8-enyl-1,2,4-triazol-3-amine has a molecular weight of 320.50 g/mol, XLogP of 6.90, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Heptadec-8-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67240735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).