2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(methylsulfamoyl)ethyl]acetamide

• ChemBase ID: 472521
• Molecular Formular: C9H17N5O3S2
• Molecular Mass: 307.39298
• Monoisotopic Mass: 307.07728143
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C9H17N5O3S2/c1-3-7-12-9(14-13-7)18-6-8(15)11-4-5-19(16,17)10-2/h10H,3-6H2,1-2H3,(H,11,15)(H,12,13,14)
• InChIKey: YIMSZJXWPQJINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methylsulfamoyl)ethyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-{2-[(methylamino)sulfonyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246222
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.41204455
• LogD (pH = 7.4): -0.4673941
• Log P: -0.4112775
• Molar Refractivity: 74.4725 cm^3
• Polarizability: 28.82611 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.02
• LOG S: -2.77
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 7