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

• ChemBase ID: 115756
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(onc1c1ccccc1)C1CNC1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C11H11N3O/c1-2-4-8(5-3-1)10-13-11(15-14-10)9-6-12-7-9/h1-5,9,12H,6-7H2
• InChIKey: PNTXXUOJJRYJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azetidin-3-yl)-3-phenyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(azetidin-3-yl)-3-phenyl-1,2,4-oxadiazole
• Synonyms: 5-azetidin-3-yl-3-phenyl-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD16652922
• PubChem SID: 162100450
• PubChem CID: 49657807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3511493
• LogD (pH = 7.4): 0.10602766
• Log P: 1.8246096
• Molar Refractivity: 67.4475 cm^3
• Polarizability: 21.95401 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.146

Product Information

• Purity: 95+%
• Salt Data: HCl