6-(1-methyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase ID: 496012
• Molecular Formular: C11H9N5O2
• Molecular Mass: 243.22146
• Monoisotopic Mass: 243.07562455
• SMILES: c1(ncnn1C)c1cc2[nH]c(=O)c(=O)[nH]c2cc1
• Canonical SMILES: Cn1ncnc1c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C11H9N5O2/c1-16-9(12-5-13-16)6-2-3-7-8(4-6)15-11(18)10(17)14-7/h2-5H,1H3,(H,14,17)(H,15,18)
• InChIKey: ALYCQSJXTFTKEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC Traditional name: 6-(2-methyl-1,2,4-triazol-3-yl)-1,4-dihydroquinoxaline-2,3-dione
• Synonyms: 6-(1-methyl-1H-1,2,4-triazol-5-yl)-1,4-dihydroquinoxaline-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.081437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39761537
• LogD (pH = 7.4): 0.39685756
• Log P: 0.3977171
• Molar Refractivity: 88.1143 cm^3
• Polarizability: 23.681211 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.09
• LOG S: -2.21
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 1