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

• ChemBase ID: 234756
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(c(nnc1S)Cc1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(nnc1S)Cc1ccccc1
• InChI: InChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)19-15(17-18-16(19)20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)
• InChIKey: YYXSEJIFRYPETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04087065
• PubChem SID: 164290666
• PubChem CID: 969256

CALCULATED PROPERTIES

• Acid pKa: 8.084366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5313818
• LogD (pH = 7.4): 3.4534638
• Log P: 3.5326
• Molar Refractivity: 95.9095 cm^3
• Polarizability: 32.75509 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.966

Product Information

• Purity: 95%