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5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl (1E)-N-(4-bromophenyl)-2-oxopropanehydrazonothioate

View entire compound with spectra: 2 NMR

5-(2,4-dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl (1E)-N-(4-bromophenyl)-2-oxopropanehydrazonothioate
SpectraBase Compound ID JPDJ3R7M262
InChI InChI=1S/C23H16BrCl2N5OS/c1-14(32)22(29-27-17-10-7-15(24)8-11-17)33-23-30-28-21(19-12-9-16(25)13-20(19)26)31(23)18-5-3-2-4-6-18/h2-13,27H,1H3/b29-22+
InChIKey WGQYVLMOQGOADX-QUPMIFSKSA-N
Mol Weight 561.29 g/mol
Molecular Formula C23H16BrCl2N5OS
Exact Mass 558.9636 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5FaeqvyMQag
Name 5-(2,4-Dichlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl (1E)-N-(4-bromophenyl)-2-oxopropanehydrazonothioate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 558.963599728 u
Formula C23H16BrCl2N5OS
InChI InChI=1S/C23H16BrCl2N5OS/c1-14(32)22(29-27-17-10-7-15(24)8-11-17)33-23-30-28-21(19-12-9-16(25)13-20(19)26)31(23)18-5-3-2-4-6-18/h2-13,27H,1H3/b29-22+
InChIKey WGQYVLMOQGOADX-QUPMIFSKSA-N
Molecular Weight 561.285 g/mol
SMILES N(\N=C/(SC=1N(C(=NN1)C=1C(=CC(=CC1)Cl)Cl)C1=CC=CC=C1)C(=O)C)C1=CC=C(C=C1)Br