3-chloro-4,5-diphenyl-4H-1,2,4-triazole

• ChemBase ID: 256619
• Molecular Formular: C14H10ClN3
• Molecular Mass: 255.7023
• Monoisotopic Mass: 255.05632502
• SMILES: n1(c(nnc1Cl)c1ccccc1)c1ccccc1
• Canonical SMILES: Clc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H10ClN3/c15-14-17-16-13(11-7-3-1-4-8-11)18(14)12-9-5-2-6-10-12/h1-10H
• InChIKey: ZLIFHMDKLFUZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,5-diphenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-4,5-diphenyl-1,2,4-triazole
• Synonyms: 3-chloro-4,5-diphenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD09995933
• PubChem SID: 164312529
• PubChem CID: 12267314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.236687
• LogD (pH = 7.4): 3.2366998
• Log P: 3.2367
• Molar Refractivity: 94.3501 cm^3
• Polarizability: 28.7923 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.48

Product Information

• Purity: 95%