5-phenyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 73363
• Molecular Formular: C16H10N4O2
• Molecular Mass: 290.2762
• Monoisotopic Mass: 290.08037558
• SMILES: n1c(c2noc(n2)c2ccccc2)nc(c2ccccc2)o1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H10N4O2/c1-3-7-11(8-4-1)15-17-13(19-21-15)14-18-16(22-20-14)12-9-5-2-6-10-12/h1-10H
• InChIKey: IMICXKFFBQJHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-phenyl-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2,4-oxadiazole
• Synonyms: 3,3'-Bis(5-phenyl-1,2,4-oxadiazole)

Database IDs

• CAS Number: 6057-55-2
• MDL Number: MFCD00407368
• PubChem SID: 162038283
• PubChem CID: 727287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.77543
• LogD (pH = 7.4): 4.77543
• Log P: 4.77543
• Molar Refractivity: 123.1794 cm^3
• Polarizability: 30.743967 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253-255°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%