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

• ChemBase ID: 116132
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1c(noc1C1CNC1)C1CC1
• Canonical SMILES: N1CC(C1)c1onc(n1)C1CC1
• InChI: InChI=1S/C8H11N3O/c1-2-5(1)7-10-8(12-11-7)6-3-9-4-6/h5-6,9H,1-4H2
• InChIKey: NLDFDJOBRPOQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107068
• PubChem CID: 56766281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.480973
• LogD (pH = 7.4): -1.0266199
• Log P: 0.6964672
• Molar Refractivity: 44.06 cm^3
• Polarizability: 16.43645 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.165

Product Information

• Purity: 95+%
• Salt Data: HCl