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1H-1,2,3-triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-, methyl ester

View entire compound with spectra: 2 NMR

1H-1,2,3-triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-, methyl ester
SpectraBase Compound ID J3ccLZZKCWP
InChI InChI=1S/C17H19FN8O3/c1-28-17(27)14-13(26(23-20-14)16-15(19)21-29-22-16)10-24-6-8-25(9-7-24)12-4-2-11(18)3-5-12/h2-5H,6-10H2,1H3,(H2,19,21)
InChIKey DRJJHCAFJWOVEV-UHFFFAOYSA-N
Mol Weight 402.39 g/mol
Molecular Formula C17H19FN8O3
Exact Mass 402.156415 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9bfKV1Gm6qs
Name 1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 402.156414664 u
Formula C17H19FN8O3
InChI InChI=1S/C17H19FN8O3/c1-28-17(27)14-13(26(23-20-14)16-15(19)21-29-22-16)10-24-6-8-25(9-7-24)12-4-2-11(18)3-5-12/h2-5H,6-10H2,1H3,(H2,19,21)
InChIKey DRJJHCAFJWOVEV-UHFFFAOYSA-N
Molecular Weight 402.390 g/mol
SMILES NC=1C(N2C(=C(C(=O)OC)N=N2)CN2CCN(CC2)C=2C=CC(=CC2)F)=NON1