4-hydroxy-3-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 723714
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(c(cc1)O)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H14N4O3/c1-6-5-8(3-4-9(6)17)11(18)13-7(2)10-14-12(19)16-15-10/h3-5,7,17H,1-2H3,(H,13,18)(H2,14,15,16,19)
• InChIKey: JVMBJPLTTXYFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 4-hydroxy-3-methyl-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 4-hydroxy-3-methyl-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.251798
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.9669283
• LogD (pH = 7.4): 0.9125384
• Log P: 0.9676531
• Molar Refractivity: 68.1556 cm^3
• Polarizability: 25.330414 Å^3
• Polar Surface Area: 102.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.32
• LOG S: -1.57
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 3