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1-(4-Iodo-phenyl)-3-(4H-[1,2,4]triazol-3-ylsulfanyl)-pyrrolidine-2,5-dione

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

1-(4-Iodo-phenyl)-3-(4H-[1,2,4]triazol-3-ylsulfanyl)-pyrrolidine-2,5-dione
SpectraBase Compound ID DyKy273rwNd
InChI InChI=1S/C12H9IN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)
InChIKey KWCMEZRYDCUVGA-UHFFFAOYSA-N
Mol Weight 400.19 g/mol
Molecular Formula C12H9IN4O2S
Exact Mass 399.949092 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9rbzKbn1fOO
Name 1-(4-Iodo-phenyl)-3-(4H-[1,2,4]triazol-3-ylsulfanyl)-pyrrolidine-2,5-dione
Comments Computed using HOSE algorithm
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Exact Mass 399.949091718 u
Formula C12H9IN4O2S
InChI InChI=1S/C12H9IN4O2S/c13-7-1-3-8(4-2-7)17-10(18)5-9(11(17)19)20-12-14-6-15-16-12/h1-4,6,9H,5H2,(H,14,15,16)
InChIKey KWCMEZRYDCUVGA-UHFFFAOYSA-N
Molecular Weight 400.194 g/mol
SMILES C=1NC(SC2C(N(C3=CC=C(C=C3)I)C(=O)C2)=O)=NN1