2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamido]benzoic acid

• ChemBase ID: 10845
• Molecular Formular: C11H10N4O3S
• Molecular Mass: 278.2871
• Monoisotopic Mass: 278.0473612
• SMILES: n1c([nH]nc1)SCC(=O)Nc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CSc1ncn[nH]1
• InChI: InChI=1S/C11H10N4O3S/c16-9(5-19-11-12-6-13-15-11)14-8-4-2-1-3-7(8)10(17)18/h1-4,6H,5H2,(H,14,16)(H,17,18)(H,12,13,15)
• InChIKey: HMZHYQOQOKDUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(2H-1,2,4-triazol-3-ylsulfanyl)acetamido]benzoic acid
• Synonyms: 2-[2-(2H-[1,2,4]Triazol-3-ylsulfanyl)acetylamino]-benzoic acid

Database IDs

• CAS Number: 24706-62-5
• MDL Number: MFCD00818934
• PubChem SID: 160974152
• PubChem CID: 654831

CALCULATED PROPERTIES

• Acid pKa: 3.5595005
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.12924507
• LogD (pH = 7.4): -1.8559176
• Log P: 1.8119116
• Molar Refractivity: 72.9174 cm^3
• Polarizability: 26.232946 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false