5-(5-fluoro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 488438
• Molecular Formular: C17H16FN3
• Molecular Mass: 281.3274432
• Monoisotopic Mass: 281.13282575
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C17H16FN3/c1-12-7-9-14(18)11-15(12)17-19-16(20-21-17)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10H2,1H3,(H,19,20,21)
• InChIKey: OQFXZXHVZBEBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(5-fluoro-2-methylphenyl)-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-(5-fluoro-2-methylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.595558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.073628
• LogD (pH = 7.4): 5.0479856
• Log P: 5.074046
• Molar Refractivity: 93.226 cm^3
• Polarizability: 31.056326 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.39
• LOG S: -5.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4