4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole

• ChemBase ID: 309264
• Molecular Formular: C4H4F3N3
• Molecular Mass: 151.0898696
• Monoisotopic Mass: 151.0357318
• SMILES: c1(n(cnn1)C)C(F)(F)F
• Canonical SMILES: FC(c1nncn1C)(F)F
• InChI: InChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3
• InChIKey: XEDUWWNYQLJIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-methyl-3-(trifluoromethyl)-1,2,4-triazole
• Synonyms: 4-methyl-3-(trifluoromethyl)-4H-1,2,4-triazole

Database IDs

• CAS Number: 1227465-50-0
• MDL Number: MFCD16556121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3733591
• LogD (pH = 7.4): 0.37339315
• Log P: 0.37339357
• Molar Refractivity: 29.5766 cm^3
• Polarizability: 9.647437 Å^3
• Polar Surface Area: 30.71 Å^2