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5-Trifluoromethyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid ethyl ester

View entire compound with spectra: 1 NMR, and 1 MS (GC)

5-Trifluoromethyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid ethyl ester
SpectraBase Compound ID 5fFY9IHvmbY
InChI InChI=1S/C12H9F3N4O4/c1-2-23-11(20)9-10(12(13,14)15)18(17-16-9)7-3-5-8(6-4-7)19(21)22/h3-6H,2H2,1H3
InChIKey IGCRHGROCBHDCE-UHFFFAOYSA-N
Mol Weight 330.22 g/mol
Molecular Formula C12H9F3N4O4
Exact Mass 330.057589 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6ehqFF0bmb6
Name 5-Trifluoromethyl-1-(4-nitrophenyl)-1H-1,2,3-triazole-4-carboxylic acid ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 330.057589271 u
Formula C12H9F3N4O4
InChI InChI=1S/C12H9F3N4O4/c1-2-23-11(20)9-10(12(13,14)15)18(17-16-9)7-3-5-8(6-4-7)19(21)22/h3-6H,2H2,1H3
InChIKey IGCRHGROCBHDCE-UHFFFAOYSA-N
Molecular Weight 330.223 g/mol
SMILES C1(=C(N=NN1C1=CC=C(N(=O)=O)C=C1)C(=O)OCC)C(F)(F)F