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

• ChemBase ID: 115859
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(noc1C1CNC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)C1CNC1
• InChI: InChI=1S/C12H13N3O/c1-8-4-2-3-5-10(8)11-14-12(16-15-11)9-6-13-7-9/h2-5,9,13H,6-7H2,1H3
• InChIKey: UOXPBNSMDDIYOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652987
• PubChem SID: 162100922
• PubChem CID: 49657872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85132194
• LogD (pH = 7.4): 0.6058894
• Log P: 2.3244166
• Molar Refractivity: 72.4887 cm^3
• Polarizability: 23.718456 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.442

Product Information

• Purity: 95+%
• Salt Data: HCl