5-benzyl-3-(4-bromophenyl)-1,2,4-oxadiazole

• ChemBase ID: 291276
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: Brc1ccc(c2noc(Cc3ccccc3)n2)cc1
• Canonical SMILES: Brc1ccc(cc1)c1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H11BrN2O/c16-13-8-6-12(7-9-13)15-17-14(19-18-15)10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: LGZMKORRYZIXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-3-(4-bromophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-benzyl-3-(4-bromophenyl)-1,2,4-oxadiazole
• Synonyms: 5-Benzyl-3-(4-bromophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 864836-24-8
• MDL Number: MFCD03705320
• PubChem SID: 180676807
• PubChem CID: 3711197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.934842
• LogD (pH = 7.4): 4.934842
• Log P: 4.934842
• Molar Refractivity: 88.8706 cm^3
• Polarizability: 29.776068 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%