2-(2-chlorophenyl)-2-hydroxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 584010
• Molecular Formular: C12H13ClN4O2
• Molecular Mass: 280.71022
• Monoisotopic Mass: 280.07270336
• SMILES: n1c(n[nH]c1C)CNC(=O)C(c1c(Cl)cccc1)O
• Canonical SMILES: O=C(C(c1ccccc1Cl)O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H13ClN4O2/c1-7-15-10(17-16-7)6-14-12(19)11(18)8-4-2-3-5-9(8)13/h2-5,11,18H,6H2,1H3,(H,14,19)(H,15,16,17)
• InChIKey: YROWNJNJEOJYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.040748
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9872597
• LogD (pH = 7.4): 0.9781766
• Log P: 0.98771787
• Molar Refractivity: 71.653 cm^3
• Polarizability: 26.914576 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.83
• LOG S: -1.96
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4