5-(4-nitrophenyl)-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase ID: 803215
• Molecular Formular: C9H6N4O3
• Molecular Mass: 218.16894
• Monoisotopic Mass: 218.04399007
• SMILES: n1nc([nH]c1c1ccc(cc1)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N4O3/c14-5-8-10-9(12-11-8)6-1-3-7(4-2-6)13(15)16/h1-5H,(H,10,11,12)
• InChIKey: VTIPZDNPTOXEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC Traditional name: 5-(4-nitrophenyl)-4H-1,2,4-triazole-3-carbaldehyde
• Synonyms: 5-(4-NITROPHENYL)-4H-1,2,4-TRIAZOLE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 6.962318
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2248695
• LogD (pH = 7.4): 0.7906708
• Log P: 1.2378186
• Molar Refractivity: 66.6991 cm^3
• Polarizability: 20.384727 Å^3
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%