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4-Carboxy-1-(alpha,alpha,alpha-trifluoro-p-tolyl)-1H-1,2,3-triazole-5-acetic acid, dimethyl ester

View entire compound with spectra: 2 NMR, and 1 FTIR

4-Carboxy-1-(alpha,alpha,alpha-trifluoro-p-tolyl)-1H-1,2,3-triazole-5-acetic acid, dimethyl ester
SpectraBase Compound ID JmUvUDzBQ73
InChI InChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-8(4-6-9)14(15,16)17/h3-6H,7H2,1-2H3
InChIKey OVJJDFMEESMPGO-UHFFFAOYSA-N
Mol Weight 343.26 g/mol
Molecular Formula C14H12F3N3O4
Exact Mass 343.07799 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CUvwBOAQV5L
Name 4-Carboxy-1-(alpha,alpha,alpha-trifluoro-p-tolyl)-1H-1,2,3-triazole-5-acetic acid, dimethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 343.077990363 u
Formula C14H12F3N3O4
InChI InChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-8(4-6-9)14(15,16)17/h3-6H,7H2,1-2H3
InChIKey OVJJDFMEESMPGO-UHFFFAOYSA-N
Molecular Weight 343.262 g/mol
SMILES C(C1=C(C(OC)=O)N=NN1C1=CC=C(C=C1)C(F)(F)F)C(OC)=O