3-chloro-4-phenyl-4H-1,2,4-triazole

• ChemBase ID: 257260
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: n1(c(nnc1)Cl)c1ccccc1
• Canonical SMILES: Clc1nncn1c1ccccc1
• InChI: InChI=1S/C8H6ClN3/c9-8-11-10-6-12(8)7-4-2-1-3-5-7/h1-6H
• InChIKey: MCAKFKUQZIHWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-4-phenyl-1,2,4-triazole
• Synonyms: 3-chloro-4-phenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09995764
• PubChem SID: 164313170
• PubChem CID: 15767688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0409677
• LogD (pH = 7.4): 1.0409997
• Log P: 1.041
• Molar Refractivity: 59.2485 cm^3
• Polarizability: 18.51022 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.382

Product Information

• Purity: 95%