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

• ChemBase ID: 116138
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1c(onc1CCC)C1CNC1
• Canonical SMILES: CCCc1noc(n1)C1CNC1
• InChI: InChI=1S/C8H13N3O/c1-2-3-7-10-8(12-11-7)6-4-9-5-6/h6,9H,2-5H2,1H3
• InChIKey: HLVPKUIESPESDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107076
• PubChem CID: 56766297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1272779
• LogD (pH = 7.4): -0.67346084
• Log P: 1.0504792
• Molar Refractivity: 45.8887 cm^3
• Polarizability: 17.150497 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.401

Product Information

• Purity: 95+%
• Salt Data: HCl