N-[1-acetyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase ID: 266296
• Molecular Formular: C7H10N4O2S
• Molecular Mass: 214.2449
• Monoisotopic Mass: 214.05244658
• SMILES: c1(n(nc(n1)SC)C(=O)C)NC(=O)C
• Canonical SMILES: CSc1nn(c(n1)NC(=O)C)C(=O)C
• InChI: InChI=1S/C7H10N4O2S/c1-4(12)8-6-9-7(14-3)10-11(6)5(2)13/h1-3H3,(H,8,9,10,12)
• InChIKey: OWJBGHZPLSUUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-acetyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-acetyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: N-[1-acetyl-3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD00755418
• PubChem SID: 164322206
• PubChem CID: 672429

CALCULATED PROPERTIES

• Acid pKa: 8.7740965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13946334
• LogD (pH = 7.4): 0.12262122
• Log P: 0.13968281
• Molar Refractivity: 55.231 cm^3
• Polarizability: 19.921131 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.546

Product Information

• Purity: 95%