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

• ChemBase ID: 11268
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1C)SCC(=O)O
• InChI: InChI=1S/C12H13N3O3S/c1-15-11(8-3-5-9(18-2)6-4-8)13-14-12(15)19-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: TWHALQNZWANDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01630006
• PubChem SID: 160974575
• PubChem CID: 671339

CALCULATED PROPERTIES

• Acid pKa: 3.6952348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.344099
• LogD (pH = 7.4): -1.8451651
• Log P: 1.4642158
• Molar Refractivity: 84.1549 cm^3
• Polarizability: 28.107937 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