4-butyl-5-fluoro-1-hexyltriazole

C12H22FN3 — CID 69382035

IUPAC4-butyl-5-fluoro-1-hexyltriazole
SMILESCCCCCCn1nnc(CCCC)c1F
InChIInChI=1S/C12H22FN3/c1-3-5-7-8-10-16-12(13)11(14-15-16)9-6-4-2/h3-10H2,1-2H3
InChIKeyJNWQAGGMSZQIPF-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.34
Rot. Bonds8

About 4-butyl-5-fluoro-1-hexyltriazole

4-butyl-5-fluoro-1-hexyltriazole (PubChem CID 69382035) has the molecular formula C12H22FN3 and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-butyl-5-fluoro-1-hexyltriazole.

Molecular Properties

Compound Name4-butyl-5-fluoro-1-hexyltriazole
PubChem CID69382035
Molecular FormulaC12H22FN3
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name4-butyl-5-fluoro-1-hexyltriazole
SMILESCCCCCCn1nnc(CCCC)c1F
InChIInChI=1S/C12H22FN3/c1-3-5-7-8-10-16-12(13)11(14-15-16)9-6-4-2/h3-10H2,1-2H3
InChIKeyJNWQAGGMSZQIPF-UHFFFAOYSA-N
XLogP3.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-butyl-5-fluoro-1-hexyltriazole 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-5-fluoro-1-hexyltriazole?
The IUPAC name of 4-butyl-5-fluoro-1-hexyltriazole (CID 69382035) is 4-butyl-5-fluoro-1-hexyltriazole.
What is the SMILES notation for 4-butyl-5-fluoro-1-hexyltriazole?
The canonical SMILES for 4-butyl-5-fluoro-1-hexyltriazole is CCCCCCn1nnc(CCCC)c1F.
What is the InChIKey of 4-butyl-5-fluoro-1-hexyltriazole?
The InChIKey is JNWQAGGMSZQIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FN3/c1-3-5-7-8-10-16-12(13)11(14-15-16)9-6-4-2/h3-10H2,1-2H3.
What are the key properties of 4-butyl-5-fluoro-1-hexyltriazole?
4-butyl-5-fluoro-1-hexyltriazole has a molecular weight of 227.33 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-fluoro-1-hexyltriazole is sourced from PubChem (CID 69382035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).