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

• ChemBase ID: 249718
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: n1(c(nnc1S)c1ccc(cc1)OCC)CCC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1CCC(=O)O)S
• InChI: InChI=1S/C13H15N3O3S/c1-2-19-10-5-3-9(4-6-10)12-14-15-13(20)16(12)8-7-11(17)18/h3-6H,2,7-8H2,1H3,(H,15,20)(H,17,18)
• InChIKey: HABCAMPKNDQYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07310904
• PubChem SID: 164305628
• PubChem CID: 4962623

CALCULATED PROPERTIES

• Acid pKa: 3.7542877
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08004279
• LogD (pH = 7.4): -1.6148666
• Log P: 1.8343604
• Molar Refractivity: 88.7062 cm^3
• Polarizability: 30.014364 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%