3-chloro-5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazole

• ChemBase ID: 256620
• Molecular Formular: C15H12ClN3
• Molecular Mass: 269.72888
• Monoisotopic Mass: 269.07197508
• SMILES: n1(c(nnc1Cl)c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1nnc(n1c1ccccc1)Cl
• InChI: InChI=1S/C15H12ClN3/c1-11-7-9-12(10-8-11)14-17-18-15(16)19(14)13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: OXNIYZPLMOCTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099415
• PubChem SID: 164312530
• PubChem CID: 39869565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7038858
• LogD (pH = 7.4): 3.7038999
• Log P: 3.7039
• Molar Refractivity: 99.3913 cm^3
• Polarizability: 30.55709 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.979

Product Information

• Purity: 95%