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

• ChemBase ID: 584826
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: n1(nnc2c(c1=O)cccc2)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=c1n(nnc2c1cccc2)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H14N6O/c24-17-13-8-4-5-9-14(13)19-22-23(17)11-16-18-15(20-21-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,20,21)
• InChIKey: BVZMFRYIOIHYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.922751
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9045696
• LogD (pH = 7.4): 3.892567
• Log P: 3.9050455
• Molar Refractivity: 94.2252 cm^3
• Polarizability: 32.825764 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.24
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 4