N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 765514
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1c([nH]nc1C)SCCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H20N4O3S/c1-3-14(21)12-4-6-13(7-5-12)23-10-15(22)17-8-9-24-16-18-11(2)19-20-16/h4-7H,3,8-10H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: HUHGRTYVVQPBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.920583
• LogD (pH = 7.4): 1.8771018
• Log P: 1.9211829
• Molar Refractivity: 94.3647 cm^3
• Polarizability: 35.547 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.65
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9