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

• ChemBase ID: 803206
• Molecular Formular: C4H2F3N3O
• Molecular Mass: 165.0733896
• Monoisotopic Mass: 165.01499636
• SMILES: n1nc([nH]c1C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C4H2F3N3O/c5-4(6,7)3-8-2(1-11)9-10-3/h1H,(H,8,9,10)
• InChIKey: JFKOOQUKAXXRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.5848303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13392517
• LogD (pH = 7.4): -0.37856272
• Log P: 0.5284575
• Molar Refractivity: 30.7279 cm^3
• Polarizability: 9.9770565 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%