4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid

• ChemBase ID: 250537
• Molecular Formular: C12H12N4O3S
• Molecular Mass: 292.31368
• Monoisotopic Mass: 292.06301126
• SMILES: n1(c(nnc1)SCC(=O)Nc1ccc(C(=O)O)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CSc1nncn1C
• InChI: InChI=1S/C12H12N4O3S/c1-16-7-13-15-12(16)20-6-10(17)14-9-4-2-8(3-5-9)11(18)19/h2-5,7H,6H2,1H3,(H,14,17)(H,18,19)
• InChIKey: AGRWRLYQXRUYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
• Synonyms: 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD00667233
• PubChem SID: 164306447
• PubChem CID: 5090734

CALCULATED PROPERTIES

• Acid pKa: 4.1615777
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66872704
• LogD (pH = 7.4): -2.3719625
• Log P: 0.68900156
• Molar Refractivity: 78.1236 cm^3
• Polarizability: 27.990826 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%