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

• ChemBase ID: 249717
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1(c(nnc1S)c1ccc(cc1)OCC)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1CC(=O)O)S
• InChI: InChI=1S/C12H13N3O3S/c1-2-18-9-5-3-8(4-6-9)11-13-14-12(19)15(11)7-10(16)17/h3-6H,2,7H2,1H3,(H,14,19)(H,16,17)
• InChIKey: CPIXDSLDXQRAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313048
• PubChem SID: 164305627
• PubChem CID: 4962622

CALCULATED PROPERTIES

• Acid pKa: 3.3733308
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.52987576
• LogD (pH = 7.4): -1.998433
• Log P: 1.4185935
• Molar Refractivity: 84.0068 cm^3
• Polarizability: 28.180002 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%