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

• ChemBase ID: 115846
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(onc1C(C)C)C1CNC1
• Canonical SMILES: CC(c1noc(n1)C1CNC1)C
• InChI: InChI=1S/C8H13N3O/c1-5(2)7-10-8(12-11-7)6-3-9-4-6/h5-6,9H,3-4H2,1-2H3
• InChIKey: JJEXCGWIHZRDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652974
• PubChem SID: 162100758
• PubChem CID: 49657860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0106509
• LogD (pH = 7.4): -0.5564875
• Log P: 1.1669015
• Molar Refractivity: 45.8622 cm^3
• Polarizability: 17.1503 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.329

Product Information

• Purity: 95+%
• Salt Data: HCl