3-phenyl-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2,4-oxadiazole

• ChemBase ID: 468784
• Molecular Formular: C14H9N5O
• Molecular Mass: 263.25416
• Monoisotopic Mass: 263.08070993
• SMILES: c1(c2nc(no2)c2ccccc2)n2c(nn1)cccc2
• Canonical SMILES: c1ccc(cc1)c1noc(n1)c1nnc2n1cccc2
• InChI: InChI=1S/C14H9N5O/c1-2-6-10(7-3-1)12-15-14(20-18-12)13-17-16-11-8-4-5-9-19(11)13/h1-9H
• InChIKey: KLMWLRFHRNRVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-phenyl-5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,2,4-oxadiazole
• Synonyms: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4813118
• LogD (pH = 7.4): 2.481316
• Log P: 2.481316
• Molar Refractivity: 107.2468 cm^3
• Polarizability: 27.418123 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -3.18
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2