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

• ChemBase ID: 230088
• Molecular Formular: C15H12ClN3S
• Molecular Mass: 301.79388
• Monoisotopic Mass: 301.04404608
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1nnc(n1c1ccccc1C)S
• InChI: InChI=1S/C15H12ClN3S/c1-10-4-2-3-5-13(10)19-14(17-18-15(19)20)11-6-8-12(16)9-7-11/h2-9H,1H3,(H,18,20)
• InChIKey: RKPIQEVEGSJCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chloro-phenyl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD01654773
• PubChem SID: 164285998
• PubChem CID: 700545

CALCULATED PROPERTIES

• Acid pKa: 7.724928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1155567
• LogD (pH = 7.4): 3.955561
• Log P: 4.1181
• Molar Refractivity: 106.6533 cm^3
• Polarizability: 33.508522 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.94

Product Information

• Purity: 95%