4-butyl-1,2,4-triazole

C6H11N3 — CID 27760

IUPAC4-butyl-1,2,4-triazole
SMILESCCCCn1cnnc1
InChIInChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3
InChIKeyZOMKCDYJHAQMCU-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.08
Rot. Bonds3

About 4-butyl-1,2,4-triazole

4-butyl-1,2,4-triazole (PubChem CID 27760) has the molecular formula C6H11N3 and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-butyl-1,2,4-triazole.

Molecular Properties

Compound Name4-butyl-1,2,4-triazole
PubChem CID27760
Molecular FormulaC6H11N3
Molecular Weight125.17 g/mol
Exact Mass125.10
IUPAC Name4-butyl-1,2,4-triazole
SMILESCCCCn1cnnc1
InChIInChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3
InChIKeyZOMKCDYJHAQMCU-UHFFFAOYSA-N
XLogP1.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-butyl-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 4-butyl-1,2,4-triazole?
The IUPAC name of 4-butyl-1,2,4-triazole (CID 27760) is 4-butyl-1,2,4-triazole.
What is the SMILES notation for 4-butyl-1,2,4-triazole?
The canonical SMILES for 4-butyl-1,2,4-triazole is CCCCn1cnnc1.
What is the InChIKey of 4-butyl-1,2,4-triazole?
The InChIKey is ZOMKCDYJHAQMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3/c1-2-3-4-9-5-7-8-6-9/h5-6H,2-4H2,1H3.
What are the key properties of 4-butyl-1,2,4-triazole?
4-butyl-1,2,4-triazole has a molecular weight of 125.17 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2,4-triazole is sourced from PubChem (CID 27760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).