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

• ChemBase ID: 232608
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12ClN3S/c1-10-2-8-13(9-3-10)19-14(17-18-15(19)20)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,18,20)
• InChIKey: FEDZUKXAYNWGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41401-15-4
• MDL Number: MFCD01407799
• PubChem SID: 164288518
• PubChem CID: 764328

CALCULATED PROPERTIES

• Acid pKa: 7.717095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.115511
• LogD (pH = 7.4): 3.953133
• Log P: 4.1181
• Molar Refractivity: 106.6533 cm^3
• Polarizability: 33.507195 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 4.94

Product Information

• Purity: 95%