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

• ChemBase ID: 291386
• Molecular Formular: C12H7N3O3S
• Molecular Mass: 273.26728
• Monoisotopic Mass: 273.0208121
• SMILES: O=[N+](c1ccc(c2noc(c3cccs3)n2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1noc(n1)c1cccs1
• InChI: InChI=1S/C12H7N3O3S/c16-15(17)9-5-3-8(4-6-9)11-13-12(18-14-11)10-2-1-7-19-10/h1-7H
• InChIKey: RNBDDVSNTYIAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54608-96-7
• MDL Number: MFCD00274806
• PubChem SID: 180676917
• PubChem CID: 341159

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: 90.3972 cm^3
• Polarizability: 26.579746 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%