1-(2-fluorophenyl)-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 492273
• Molecular Formular: C17H13FN6
• Molecular Mass: 320.3237232
• Monoisotopic Mass: 320.11857267
• SMILES: n1(c(nc(n1)c1ccccc1)Cn1ncnc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1Cn1cncn1)c1ccccc1
• InChI: InChI=1S/C17H13FN6/c18-14-8-4-5-9-15(14)24-16(10-23-12-19-11-20-23)21-17(22-24)13-6-2-1-3-7-13/h1-9,11-12H,10H2
• InChIKey: PDDYJCOHWMEFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2-fluorophenyl)-3-phenyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2-fluorophenyl)-3-phenyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.305891
• LogD (pH = 7.4): 3.3061094
• Log P: 3.306112
• Molar Refractivity: 111.2384 cm^3
• Polarizability: 33.73228 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: 3.32
• LOG S: -4.37
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4