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

• ChemBase ID: 249637
• Molecular Formular: C9H9N3O2S2
• Molecular Mass: 255.31666
• Monoisotopic Mass: 255.01361854
• SMILES: n1(c(nnc1S)c1sccc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1c(S)nnc1c1cccs1)C
• InChI: InChI=1S/C9H9N3O2S2/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)
• InChIKey: MTCPVWYULUALKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07313347
• PubChem SID: 164305547
• PubChem CID: 4962554

CALCULATED PROPERTIES

• Acid pKa: 4.101163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3284234
• LogD (pH = 7.4): -1.515717
• Log P: 1.7441232
• Molar Refractivity: 74.1788 cm^3
• Polarizability: 24.383162 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.655

Product Information

• Purity: 95%