1-{2-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 659209
• Molecular Formular: C17H15FN6
• Molecular Mass: 322.3396032
• Monoisotopic Mass: 322.13422273
• SMILES: n1(c(nc(n1)C)CCn1nnc2c1cccc2)c1c(F)cccc1
• Canonical SMILES: Cc1nc(n(n1)c1ccccc1F)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H15FN6/c1-12-19-17(24(21-12)15-8-4-2-6-13(15)18)10-11-23-16-9-5-3-7-14(16)20-22-23/h2-9H,10-11H2,1H3
• InChIKey: XLBPHSDTCVKVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-{2-[2-(2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl}-1,2,3-benzotriazole
• Synonyms: 1-{2-[1-(2-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3882892
• LogD (pH = 7.4): 3.388486
• Log P: 3.3884883
• Molar Refractivity: 100.2897 cm^3
• Polarizability: 34.49745 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.04
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4