3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole

• ChemBase ID: 824247
• Molecular Formular: C14H14FN5O
• Molecular Mass: 287.2922632
• Monoisotopic Mass: 287.11823831
• SMILES: c1(nc(on1)CCc1nnc([nH]1)C)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)c1noc(n1)CCc1nnc([nH]1)C)C
• InChI: InChI=1S/C14H14FN5O/c1-8-3-4-10(15)7-11(8)14-17-13(21-20-14)6-5-12-16-9(2)18-19-12/h3-4,7H,5-6H2,1-2H3,(H,16,18,19)
• InChIKey: BHQNXXQWXVNUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole
• Synonyms: 3-(5-fluoro-2-methylphenyl)-5-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4547415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1335404
• LogD (pH = 7.4): 2.1373544
• Log P: 2.137437
• Molar Refractivity: 88.1435 cm^3
• Polarizability: 28.021479 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.15
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4