4-(4-chlorophenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 244108
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)c1nnc(n1c1ccc(cc1)Cl)S
• InChI: InChI=1S/C15H12ClN3S/c1-10-2-4-11(5-3-10)14-17-18-15(20)19(14)13-8-6-12(16)7-9-13/h2-9H,1H3,(H,18,20)
• InChIKey: CIAACZQPBZTGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380339
• PubChem SID: 164300018
• PubChem CID: 2466782

CALCULATED PROPERTIES

• Acid pKa: 7.7247024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1155524
• LogD (pH = 7.4): 3.9554915
• Log P: 4.1181
• Molar Refractivity: 106.6533 cm^3
• Polarizability: 33.494484 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.943

Product Information

• Purity: 95%