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

• ChemBase ID: 284716
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: [nH]1c(nnc1C)SCCC(=O)O
• Canonical SMILES: Cc1nnc([nH]1)SCCC(=O)O
• InChI: InChI=1S/C6H9N3O2S/c1-4-7-6(9-8-4)12-3-2-5(10)11/h2-3H2,1H3,(H,10,11)(H,7,8,9)
• InChIKey: FCSMOXUAVKGBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11576372
• PubChem SID: 180670247
• PubChem CID: 28915448

CALCULATED PROPERTIES

• Acid pKa: 3.7793837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8554722
• LogD (pH = 7.4): -3.3658984
• Log P: -0.32290444
• Molar Refractivity: 46.7351 cm^3
• Polarizability: 17.249514 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.286

Product Information

• Purity: 95%