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

• ChemBase ID: 249719
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C12H13N3O2S/c1-8-2-4-9(5-3-8)11-13-14-12(18)15(11)7-6-10(16)17/h2-5H,6-7H2,1H3,(H,14,18)(H,16,17)
• InChIKey: KPNUXYXNDBKZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313046
• PubChem SID: 164305629
• PubChem CID: 4962624

CALCULATED PROPERTIES

• Acid pKa: 4.015084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6494223
• LogD (pH = 7.4): -1.0969478
• Log P: 2.1486452
• Molar Refractivity: 82.5356 cm^3
• Polarizability: 27.405018 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.122

Product Information

• Purity: 95%