4-[3-(2-chloro-4-fluorophenyl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 497586
• Molecular Formular: C14H9ClFN3
• Molecular Mass: 273.6927632
• Monoisotopic Mass: 273.0469032
• SMILES: n1(c2cc(c3c(cc(cc3)F)Cl)ccc2)cnnc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C14H9ClFN3/c15-14-7-11(16)4-5-13(14)10-2-1-3-12(6-10)19-8-17-18-9-19/h1-9H
• InChIKey: TWSLVVATZYLKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chloro-4-fluorophenyl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[3-(2-chloro-4-fluorophenyl)phenyl]-1,2,4-triazole
• Synonyms: 4-(2'-chloro-4'-fluorobiphenyl-3-yl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1697948
• LogD (pH = 7.4): 3.169929
• Log P: 3.1699307
• Molar Refractivity: 84.38 cm^3
• Polarizability: 28.996729 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -3.8
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2