3-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 460981
• Molecular Formular: C17H13ClN6O
• Molecular Mass: 352.77772
• Monoisotopic Mass: 352.08393675
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)Cl)Cn1nnc2c(c1=O)cccc2
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cn1nnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H13ClN6O/c1-11-19-16(24(21-11)13-8-6-12(18)7-9-13)10-23-17(25)14-4-2-3-5-15(14)20-22-23/h2-9H,10H2,1H3
• InChIKey: NIFWUOQXSXIDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-{[2-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazin-4-one
• Synonyms: 3-{[1-(4-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-1,2,3-benzotriazin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3501415
• LogD (pH = 7.4): 4.3502774
• Log P: 4.3502793
• Molar Refractivity: 98.9824 cm^3
• Polarizability: 35.372868 Å^3
• Polar Surface Area: 75.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -4.47
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 3