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

• ChemBase ID: 230023
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(c(nnc1S)c1ccccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Sc1nnc(n1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C16H15N3S/c1-11-8-9-14(10-12(11)2)19-15(17-18-16(19)20)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20)
• InChIKey: MOCHPIGMASMXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720740
• PubChem SID: 164285933
• PubChem CID: 2380518

CALCULATED PROPERTIES

• Acid pKa: 8.230651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.066479
• LogD (pH = 7.4): 4.009272
• Log P: 4.0673
• Molar Refractivity: 106.8897 cm^3
• Polarizability: 33.458263 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.676

Product Information

• Purity: 95%