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

• ChemBase ID: 803220
• Molecular Formular: C10H6F3N3O
• Molecular Mass: 241.1693496
• Monoisotopic Mass: 241.04629649
• SMILES: n1nc([nH]c1c1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1nnc([nH]1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O/c11-10(12,13)7-3-1-2-6(4-7)9-14-8(5-17)15-16-9/h1-5H,(H,14,15,16)
• InChIKey: RBRPYQCJDLBEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 7.1089334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.166376
• LogD (pH = 7.4): 1.7983954
• Log P: 2.1756828
• Molar Refractivity: 66.3523 cm^3
• Polarizability: 19.664843 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%