2-{[5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 12845
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1nc(n(c1SCC(=O)O)C)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1c1nnc(n1C)SCC(=O)O
• InChI: InChI=1S/C12H13N3O3S/c1-15-11(8-5-3-4-6-9(8)18-2)13-14-12(15)19-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: WIORZJUMOCARCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-methoxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: [5-(2-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD02228451
• PubChem SID: 160976152
• PubChem CID: 645090

CALCULATED PROPERTIES

• Acid pKa: 3.5809717
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45255008
• LogD (pH = 7.4): -1.8864295
• Log P: 1.4642158
• Molar Refractivity: 84.1549 cm^3
• Polarizability: 28.115078 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false