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

• ChemBase ID: 803216
• Molecular Formular: C9H6FN3O
• Molecular Mass: 191.1618432
• Monoisotopic Mass: 191.04949005
• SMILES: n1nc([nH]c1c1cc(ccc1)F)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1cccc(c1)F
• InChI: InChI=1S/C9H6FN3O/c10-7-3-1-2-6(4-7)9-11-8(5-14)12-13-9/h1-5H,(H,11,12,13)
• InChIKey: SKQVCDQYDMEPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.066167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4302874
• LogD (pH = 7.4): 1.0430892
• Log P: 1.4405364
• Molar Refractivity: 60.595 cm^3
• Polarizability: 18.146788 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%