5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

• ChemBase ID: 84199
• Molecular Formular: C15H10BrClN2O
• Molecular Mass: 349.6097
• Monoisotopic Mass: 347.96650263
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(c1ccccc1)Br
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(c1ccccc1)Br
• InChI: InChI=1S/C15H10BrClN2O/c16-13(10-4-2-1-3-5-10)15-18-14(19-20-15)11-6-8-12(17)9-7-11/h1-9,13H
• InChIKey: HAPNRTCFWBLGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
• Synonyms: 5-[bromo(phenyl)methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00124791
• PubChem SID: 162071315
• PubChem CID: 2781635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.494738
• LogD (pH = 7.4): 5.494738
• Log P: 5.494738
• Molar Refractivity: 93.4253 cm^3
• Polarizability: 31.698322 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false