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

• ChemBase ID: 115845
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1c(onc1C)C1CNC1
• Canonical SMILES: Cc1noc(n1)C1CNC1
• InChI: InChI=1S/C6H9N3O/c1-4-8-6(10-9-4)5-2-7-3-5/h5,7H,2-3H2,1H3
• InChIKey: YJUTYBZBQLBFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028534
• PubChem SID: 162101413
• PubChem CID: 46737147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.196794
• LogD (pH = 7.4): -1.7434971
• Log P: -0.018729914
• Molar Refractivity: 36.6608 cm^3
• Polarizability: 13.494288 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.516

Product Information

• Purity: 95+%
• Salt Data: HCl