4-(3-nitrophenyl)-1,2,3-thiadiazole

• ChemBase ID: 796014
• Molecular Formular: C8H5N3O2S
• Molecular Mass: 207.2092
• Monoisotopic Mass: 207.01024742
• SMILES: s1nnc(c1)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1csnn1
• InChI: InChI=1S/C8H5N3O2S/c12-11(13)7-3-1-2-6(4-7)8-5-14-10-9-8/h1-5H
• InChIKey: MYLRSQWTYDXVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-1,2,3-thiadiazole
• IUPAC Traditional name: 4-(3-nitrophenyl)-1,2,3-thiadiazole
• Synonyms: 4-(3-nitrophenyl)-1,2,3-thiadiazole

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5350428
• LogD (pH = 7.4): 2.5350432
• Log P: 2.5350432
• Molar Refractivity: 51.4407 cm^3
• Polarizability: 20.099459 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%