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

• ChemBase ID: 231319
• Molecular Formular: C12H11ClN4O3S
• Molecular Mass: 326.75874
• Monoisotopic Mass: 326.02403891
• SMILES: n1(c(nnc1)SCC(=O)Nc1c(C(=O)O)ccc(c1)Cl)C
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)CSc1nncn1C
• InChI: InChI=1S/C12H11ClN4O3S/c1-17-6-14-16-12(17)21-5-10(18)15-9-4-7(13)2-3-8(9)11(19)20/h2-4,6H,5H2,1H3,(H,15,18)(H,19,20)
• InChIKey: GMTRIKUDLJFBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-chloro-2-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoic acid
• Synonyms: 4-Chloro-2-[2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid

Database IDs

• MDL Number: MFCD03965824
• PubChem SID: 164287229
• PubChem CID: 2388838

CALCULATED PROPERTIES

• Acid pKa: 3.5670285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0057361037
• LogD (pH = 7.4): -1.4146501
• Log P: 1.7994919
• Molar Refractivity: 82.9284 cm^3
• Polarizability: 29.941679 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%