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

• ChemBase ID: 249521
• Molecular Formular: C11H11N3O3S
• Molecular Mass: 265.28834
• Monoisotopic Mass: 265.05211223
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CC(=O)O)S
• InChI: InChI=1S/C11H11N3O3S/c1-17-8-4-2-7(3-5-8)10-12-13-11(18)14(10)6-9(15)16/h2-5H,6H2,1H3,(H,13,18)(H,15,16)
• InChIKey: INEVWCBYVHWMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]acetic acid
• IUPAC Traditional name: [3-(4-methoxyphenyl)-5-sulfanyl-1,2,4-triazol-4-yl]acetic acid
• Synonyms: [3-mercapto-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD06655872
• PubChem SID: 164305431
• PubChem CID: 4962449

CALCULATED PROPERTIES

• Acid pKa: 3.3745584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88509864
• LogD (pH = 7.4): -2.3341072
• Log P: 1.0621333
• Molar Refractivity: 79.2582 cm^3
• Polarizability: 26.347427 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -1.137

Product Information

• Purity: 95%