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

• ChemBase ID: 249515
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1CCC(=O)O)S
• InChI: InChI=1S/C12H13N3O3S/c1-18-9-4-2-8(3-5-9)11-13-14-12(19)15(11)7-6-10(16)17/h2-5H,6-7H2,1H3,(H,14,19)(H,16,17)
• InChIKey: SVAPTGMBTYUKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655866
• PubChem SID: 164305425
• PubChem CID: 4962444

CALCULATED PROPERTIES

• Acid pKa: 3.7555382
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2752051
• LogD (pH = 7.4): -1.9521261
• Log P: 1.4775524
• Molar Refractivity: 83.9576 cm^3
• Polarizability: 28.1803 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): 1.506

Product Information

• Purity: 95%