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1H-1,2,4-Triazole-1-propanoic acid, 5-amino-.alpha.(1)-[(ethyloxidanyl)oxidanylidenemethyl]-.beta.(1)-phenyl-3-(trifluoromethyl)-, ethyl ester

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1H-1,2,4-Triazole-1-propanoic acid, 5-amino-.alpha.(1)-[(ethyloxidanyl)oxidanylidenemethyl]-.beta.(1)-phenyl-3-(trifluoromethyl)-, ethyl ester
SpectraBase Compound ID FVDYVhnayih
InChI InChI=1S/C17H19F3N4O4/c1-3-27-13(25)11(14(26)28-4-2)12(10-8-6-5-7-9-10)24-16(21)22-15(23-24)17(18,19)20/h5-9,11-12H,3-4H2,1-2H3,(H2,21,22,23)
InChIKey LLUQRTIFPUAYDP-UHFFFAOYSA-N
Mol Weight 400.36 g/mol
Molecular Formula C17H19F3N4O4
Exact Mass 400.13584 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4tSOzaMFxDA
Name 1H-1,2,4-Triazole-1-propanoic acid, 5-amino-.alpha.(1)-[(ethyloxidanyl)oxidanylidenemethyl]-.beta.(1)-phenyl-3-(trifluoromethyl)-, ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.135839593 u
Formula C17H19F3N4O4
InChI InChI=1S/C17H19F3N4O4/c1-3-27-13(25)11(14(26)28-4-2)12(10-8-6-5-7-9-10)24-16(21)22-15(23-24)17(18,19)20/h5-9,11-12H,3-4H2,1-2H3,(H2,21,22,23)
InChIKey LLUQRTIFPUAYDP-UHFFFAOYSA-N
Molecular Weight 400.358 g/mol
SMILES C=1(N(C(C(C(=O)OCC)C(OCC)=O)C2=CC=CC=C2)N=C(N1)C(F)(F)F)N