1-hexyl-1,2,4-triazole

C8H15N3 — CID 12591947

IUPAC1-hexyl-1,2,4-triazole
SMILESCCCCCCn1cncn1
InChIInChI=1S/C8H15N3/c1-2-3-4-5-6-11-8-9-7-10-11/h7-8H,2-6H2,1H3
InChIKeyOWSMYWCSAWCNLC-UHFFFAOYSA-N
MW153.23 g/mol
LogP1.86
Rot. Bonds5

About 1-hexyl-1,2,4-triazole

1-hexyl-1,2,4-triazole (PubChem CID 12591947) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1-hexyl-1,2,4-triazole.

Molecular Properties

Compound Name1-hexyl-1,2,4-triazole
PubChem CID12591947
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name1-hexyl-1,2,4-triazole
SMILESCCCCCCn1cncn1
InChIInChI=1S/C8H15N3/c1-2-3-4-5-6-11-8-9-7-10-11/h7-8H,2-6H2,1H3
InChIKeyOWSMYWCSAWCNLC-UHFFFAOYSA-N
XLogP1.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hexyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1,2,4-triazole?
The IUPAC name of 1-hexyl-1,2,4-triazole (CID 12591947) is 1-hexyl-1,2,4-triazole.
What is the SMILES notation for 1-hexyl-1,2,4-triazole?
The canonical SMILES for 1-hexyl-1,2,4-triazole is CCCCCCn1cncn1.
What is the InChIKey of 1-hexyl-1,2,4-triazole?
The InChIKey is OWSMYWCSAWCNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-2-3-4-5-6-11-8-9-7-10-11/h7-8H,2-6H2,1H3.
What are the key properties of 1-hexyl-1,2,4-triazole?
1-hexyl-1,2,4-triazole has a molecular weight of 153.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1,2,4-triazole is sourced from PubChem (CID 12591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).