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

• ChemBase ID: 115860
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1c(noc1C1CNC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)C1CNC1
• InChI: InChI=1S/C12H13N3O/c1-8-3-2-4-9(5-8)11-14-12(16-15-11)10-6-13-7-10/h2-5,10,13H,6-7H2,1H3
• InChIKey: KCFPETCSEALGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652988
• PubChem SID: 162100761
• PubChem CID: 49657873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85133684
• LogD (pH = 7.4): 0.6058497
• Log P: 2.3244166
• Molar Refractivity: 72.4887 cm^3
• Polarizability: 23.718391 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.481

Product Information

• Purity: 95+%
• Salt Data: HCl