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

• ChemBase ID: 115758
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1c(noc1C1CNC1)c1sccc1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1cccs1
• InChI: InChI=1S/C9H9N3OS/c1-2-7(14-3-1)8-11-9(13-12-8)6-4-10-5-6/h1-3,6,10H,4-5H2
• InChIKey: JAVARPCZBVEYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652924
• PubChem SID: 162100451
• PubChem CID: 49657809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7101605
• LogD (pH = 7.4): -0.2507245
• Log P: 1.4642404
• Molar Refractivity: 64.3374 cm^3
• Polarizability: 20.662954 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.326

Product Information

• Purity: 95+%
• Salt Data: HCl