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

• ChemBase ID: 115849
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(onc1Cc1ccccc1)C1CNC1
• Canonical SMILES: N1CC(C1)c1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-2-4-9(5-3-1)6-11-14-12(16-15-11)10-7-13-8-10/h1-5,10,13H,6-8H2
• InChIKey: BZZLDQJGVRTDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652977
• PubChem SID: 162100873
• PubChem CID: 21098313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.389762
• LogD (pH = 7.4): 0.06508142
• Log P: 1.7873875
• Molar Refractivity: 61.3827 cm^3
• Polarizability: 23.0328 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.234

Product Information

• Purity: 95+%
• Salt Data: HCl