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

• ChemBase ID: 232039
• Molecular Formular: C11H12N4O3S
• Molecular Mass: 280.30298
• Monoisotopic Mass: 280.06301126
• SMILES: c1(n(c(nn1)SCC(=O)O)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nnc(n1N)SCC(=O)O
• InChI: InChI=1S/C11H12N4O3S/c1-18-8-5-3-2-4-7(8)10-13-14-11(15(10)12)19-6-9(16)17/h2-5H,6,12H2,1H3,(H,16,17)
• InChIKey: JKPWEPXMZBBPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988196
• PubChem SID: 164287949
• PubChem CID: 2433148

CALCULATED PROPERTIES

• Acid pKa: 3.4974444
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7262487
• LogD (pH = 7.4): -3.1033566
• Log P: 0.27494067
• Molar Refractivity: 85.153 cm^3
• Polarizability: 27.513351 Å^3
• Polar Surface Area: 103.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%