1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 663244
• Molecular Formular: C13H13N5O
• Molecular Mass: 255.27522
• Monoisotopic Mass: 255.11201006
• SMILES: n1(c(=O)cnc2c1cccc2)CCn1c(nnc1)C
• Canonical SMILES: O=c1cnc2c(n1CCn1cnnc1C)cccc2
• InChI: InChI=1S/C13H13N5O/c1-10-16-15-9-17(10)6-7-18-12-5-3-2-4-11(12)14-8-13(18)19/h2-5,8-9H,6-7H2,1H3
• InChIKey: CJPBXDSWENJPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]quinoxalin-2-one
• Synonyms: 1-[2-(3-methyl-4H-1,2,4-triazol-4-yl)ethyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19401757
• LogD (pH = 7.4): 0.19516435
• Log P: 0.195179
• Molar Refractivity: 74.1782 cm^3
• Polarizability: 26.179974 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.27
• LOG S: -2.6
• Polar Surface Area: 65.6 Å^2
• Rotatable Bonds: 3