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ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

View entire compound with spectra: 3 NMR, and 1 MS (GC)

ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-phenyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
SpectraBase Compound ID KajX2yUrc4c
InChI InChI=1S/C16H14N8O3S3/c1-2-26-14(25)11-10(24(22-18-11)13-12(17)20-27-21-13)8-29-15-19-23(16(28)30-15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,17,20)
InChIKey HVDZSNQKBXTYGH-UHFFFAOYSA-N
Mol Weight 462.52 g/mol
Molecular Formula C16H14N8O3S3
Exact Mass 462.0351 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HKqf7VMuhZP
Name 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-[[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)thio]methyl]-4-triazolecarboxylic acid ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.035099862 u
Formula C16H14N8O3S3
InChI InChI=1S/C16H14N8O3S3/c1-2-26-14(25)11-10(24(22-18-11)13-12(17)20-27-21-13)8-29-15-19-23(16(28)30-15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,17,20)
InChIKey HVDZSNQKBXTYGH-UHFFFAOYSA-N
Molecular Weight 462.521 g/mol
SMILES C1=CC=C(N2N=C(SC2=S)SCC=2N(C=3C(=NON3)N)N=NC2C(=O)OCC)C=C1