4-benzyl-3-chloro-5-phenyl-4H-1,2,4-triazole

• ChemBase ID: 256786
• Molecular Formular: C15H12ClN3
• Molecular Mass: 269.72888
• Monoisotopic Mass: 269.07197508
• SMILES: n1(c(nnc1Cl)c1ccccc1)Cc1ccccc1
• Canonical SMILES: Clc1nnc(n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12ClN3/c16-15-18-17-14(13-9-5-2-6-10-13)19(15)11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: MYRBSCDFIIDPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09995976
• PubChem SID: 164312696
• PubChem CID: 39869668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7812357
• LogD (pH = 7.4): 3.7812576
• Log P: 3.7812579
• Molar Refractivity: 88.8658 cm^3
• Polarizability: 29.860895 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.367

Product Information

• Purity: 95%