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

• ChemBase ID: 230294
• Molecular Formular: C16H14ClN3S
• Molecular Mass: 315.82046
• Monoisotopic Mass: 315.05969614
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1c(S)nnc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H14ClN3S/c1-10-6-7-11(2)14(8-10)20-15(18-19-16(20)21)12-4-3-5-13(17)9-12/h3-9H,1-2H3,(H,19,21)
• InChIKey: CUQBPUALRMJOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479990
• PubChem SID: 164286204
• PubChem CID: 2356950

CALCULATED PROPERTIES

• Acid pKa: 7.7943335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5831285
• LogD (pH = 7.4): 4.4430285
• Log P: 4.5853
• Molar Refractivity: 111.6945 cm^3
• Polarizability: 35.273193 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.439

Product Information

• Purity: 95%