4-methyl-7-(4H-1,2,4-triazol-4-yl)-2H-chromen-2-one

• ChemBase ID: 458162
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c12oc(=O)cc(c1ccc(n1cnnc1)c2)C
• Canonical SMILES: Cc1cc(=O)oc2c1ccc(c2)n1cnnc1
• InChI: InChI=1S/C12H9N3O2/c1-8-4-12(16)17-11-5-9(2-3-10(8)11)15-6-13-14-7-15/h2-7H,1H3
• InChIKey: WTLYLYYKRZGCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(4H-1,2,4-triazol-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(1,2,4-triazol-4-yl)chromen-2-one
• Synonyms: 4-methyl-7-(4H-1,2,4-triazol-4-yl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.88533145
• LogD (pH = 7.4): 0.8854653
• Log P: 0.88546705
• Molar Refractivity: 73.9952 cm^3
• Polarizability: 23.745317 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.44
• LOG S: -1.23
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 1