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

• ChemBase ID: 78396
• Molecular Formular: C12H7N3O3S
• Molecular Mass: 273.26728
• Monoisotopic Mass: 273.0208121
• SMILES: [N+](=O)(c1cc(ccc1)c1noc(n1)c1cccs1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1noc(n1)c1cccs1
• InChI: InChI=1S/C12H7N3O3S/c16-15(17)9-4-1-3-8(7-9)11-13-12(18-14-11)10-5-2-6-19-10/h1-7H
• InChIKey: SQURSOAJNRVVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116234
• PubChem SID: 162043165
• PubChem CID: 573345

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7958424
• LogD (pH = 7.4): 3.7958426
• Log P: 3.7958426
• Molar Refractivity: 91.4014 cm^3
• Polarizability: 26.578882 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant