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

• ChemBase ID: 741122
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1c([nH]nc1C)c1ccc(cc1)OCCNC(=O)C
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)c1[nH]nc(n1)C
• InChI: InChI=1S/C13H16N4O2/c1-9-15-13(17-16-9)11-3-5-12(6-4-11)19-8-7-14-10(2)18/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,17)
• InChIKey: DRFKXIAYUUGGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0565405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0829382
• LogD (pH = 7.4): 1.0739799
• Log P: 1.0831854
• Molar Refractivity: 82.5023 cm^3
• Polarizability: 27.536938 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.13
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5