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

• ChemBase ID: 115852
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1c(noc1C1CNC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)C1CNC1
• InChI: InChI=1S/C11H10ClN3O/c12-9-3-1-2-7(4-9)10-14-11(16-15-10)8-5-13-6-8/h1-4,8,13H,5-6H2
• InChIKey: NGZDMAPFJIMZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652980
• PubChem SID: 162101422
• PubChem CID: 49657865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78691053
• LogD (pH = 7.4): 0.67035127
• Log P: 2.3887978
• Molar Refractivity: 72.2523 cm^3
• Polarizability: 23.838118 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.775

Product Information

• Purity: 95+%
• Salt Data: HCl