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

• ChemBase ID: 338265
• Molecular Formular: C17H14FN7
• Molecular Mass: 335.3383632
• Monoisotopic Mass: 335.1294717
• SMILES: n1(nc(nc1CCn1nnnc1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CCn1cnnn1)c1ccccc1
• InChI: InChI=1S/C17H14FN7/c18-14-8-4-5-9-15(14)25-16(10-11-24-12-19-22-23-24)20-17(21-25)13-6-2-1-3-7-13/h1-9,12H,10-11H2
• InChIKey: FGTAWGJBQHEOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2237139
• LogD (pH = 7.4): 3.2237403
• Log P: 3.2237408
• Molar Refractivity: 115.3369 cm^3
• Polarizability: 34.643982 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.47
• LOG S: -4.61
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5