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

• ChemBase ID: 235137
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: n1c(onc1c1ccccc1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(c1onc(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11ClN2O/c16-13(11-7-3-1-4-8-11)15-17-14(18-19-15)12-9-5-2-6-10-12/h1-10,13H
• InChIKey: NPDCXSSTOLDJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12445817
• PubChem SID: 164291047
• PubChem CID: 14675846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8347125
• LogD (pH = 7.4): 4.8347125
• Log P: 4.8347125
• Molar Refractivity: 85.637 cm^3
• Polarizability: 28.961502 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.722

Product Information

• Purity: 95%