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

• ChemBase ID: 233667
• Molecular Formular: C13H14N4O3S
• Molecular Mass: 306.34026
• Monoisotopic Mass: 306.07866133
• SMILES: n1(c(nnc1)SCC(=O)Nc1cc(C(=O)O)ccc1C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)CSc1nncn1C
• InChI: InChI=1S/C13H14N4O3S/c1-8-3-4-9(12(19)20)5-10(8)15-11(18)6-21-13-16-14-7-17(13)2/h3-5,7H,6H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: CSWVDFQQNOTSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621219
• PubChem SID: 164289577
• PubChem CID: 2496644

CALCULATED PROPERTIES

• Acid pKa: 4.131324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18426254
• LogD (pH = 7.4): -1.8783818
• Log P: 1.202423
• Molar Refractivity: 83.1648 cm^3
• Polarizability: 29.74531 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.023

Product Information

• Purity: 95%