2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid

• ChemBase ID: 260954
• Molecular Formular: C5H7N3O2S
• Molecular Mass: 173.19298
• Monoisotopic Mass: 173.02589748
• SMILES: n1c([nH]nc1)SC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Sc1ncn[nH]1
• InChI: InChI=1S/C5H7N3O2S/c1-3(4(9)10)11-5-6-2-7-8-5/h2-3H,1H3,(H,9,10)(H,6,7,8)
• InChIKey: OWBRQFLNBAGCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(2H-1,2,4-triazol-3-ylsulfanyl)propanoic acid
• Synonyms: 2-(1H-1,2,4-triazol-5-ylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD02356905
• PubChem SID: 164316864
• PubChem CID: 2789712

CALCULATED PROPERTIES

• Acid pKa: 3.1575298
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6911353
• LogD (pH = 7.4): -3.1026046
• Log P: 0.63879097
• Molar Refractivity: 41.8778 cm^3
• Polarizability: 15.499158 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.762

Product Information

• Purity: 95%