3-(4-methylphenyl)-5-phenyl-1,2,4-oxadiazole

• ChemBase ID: 298904
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: Cc1ccc(cc1)c1noc(n1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c1-11-7-9-12(10-8-11)14-16-15(18-17-14)13-5-3-2-4-6-13/h2-10H,1H3
• InChIKey: GZLTUHPTDPXMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-5-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-methylphenyl)-5-phenyl-1,2,4-oxadiazole
• Synonyms: 5-Phenyl-3-(p-tolyl)-1,2,4-oxadiazole; 3-(4-Methylphenyl)-5-phenyl-1,2,4-oxadiazole; 3-(4-甲基苯基)-5-苯基-1,2,4-恶二唑

Database IDs

• MDL Number: MFCD02650635
• PubChem SID: 180684435
• PubChem CID: 583987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7001257
• LogD (pH = 7.4): 4.7001257
• Log P: 4.7001257
• Molar Refractivity: 92.228 cm^3
• Polarizability: 27.79793 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%