2-[3-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetamide

• ChemBase ID: 249764
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: n1(c(nnc1S)c1cc(ccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(S)nnc1c1cccc(c1)C
• InChI: InChI=1S/C11H12N4OS/c1-7-3-2-4-8(5-7)10-13-14-11(17)15(10)6-9(12)16/h2-5H,6H2,1H3,(H2,12,16)(H,14,17)
• InChIKey: VULYZDXXSOOBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3-methylphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[3-(3-methylphenyl)-5-sulfanyl-1,2,4-triazol-4-yl]acetamide
• Synonyms: 2-[3-mercapto-5-(3-methylphenyl)-4H-1,2,4-triazol-4-yl]acetamide

Database IDs

• MDL Number: MFCD07324829
• PubChem SID: 164305674
• PubChem CID: 4962663

CALCULATED PROPERTIES

• Acid pKa: 7.977037
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.10324
• LogD (pH = 7.4): 1.0069469
• Log P: 1.1046897
• Molar Refractivity: 79.6584 cm^3
• Polarizability: 26.254915 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%