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

• ChemBase ID: 803132
• Molecular Formular: C10H6F3N3O
• Molecular Mass: 241.1693496
• Monoisotopic Mass: 241.04629649
• SMILES: n1(nnc(c1)C=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=Cc1nnn(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O/c11-10(12,13)7-1-3-9(4-2-7)16-5-8(6-17)14-15-16/h1-6H
• InChIKey: SAHYTNUNYNBELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9430823
• LogD (pH = 7.4): 2.9430823
• Log P: 2.9430823
• Molar Refractivity: 54.9492 cm^3
• Polarizability: 19.655716 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%