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

• ChemBase ID: 116139
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1c(onc1Cc1sccc1)C1CNC1
• Canonical SMILES: N1CC(C1)c1onc(n1)Cc1cccs1
• InChI: InChI=1S/C10H11N3OS/c1-2-8(15-3-1)4-9-12-10(14-13-9)7-5-11-6-7/h1-3,7,11H,4-6H2
• InChIKey: BRBDDAUIIDUGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107038
• PubChem CID: 56766298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4784302
• LogD (pH = 7.4): -0.023191908
• Log P: 1.6984849
• Molar Refractivity: 58.2726 cm^3
• Polarizability: 21.73585 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.414

Product Information

• Purity: 95+%
• Salt Data: HCl