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1-(4-Bromophenyl)-2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

View entire compound with spectra: 2 NMR, and 1 MS (GC)

1-(4-Bromophenyl)-2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SpectraBase Compound ID FxQBu5XFiT4
InChI InChI=1S/C23H17BrCl2N4OS/c24-16-8-6-15(7-9-16)21(31)14-32-23-29-28-22(30(23)18-4-2-1-3-5-18)13-27-17-10-11-19(25)20(26)12-17/h1-12,27H,13-14H2
InChIKey QPFXWKQXMNFCGC-UHFFFAOYSA-N
Mol Weight 548.29 g/mol
Molecular Formula C23H17BrCl2N4OS
Exact Mass 545.968351 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LbalejUZGSz
Name 1-(4-Bromophenyl)-2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 545.968350756 u
Formula C23H17BrCl2N4OS
InChI InChI=1S/C23H17BrCl2N4OS/c24-16-8-6-15(7-9-16)21(31)14-32-23-29-28-22(30(23)18-4-2-1-3-5-18)13-27-17-10-11-19(25)20(26)12-17/h1-12,27H,13-14H2
InChIKey QPFXWKQXMNFCGC-UHFFFAOYSA-N
Molecular Weight 548.286 g/mol
SMILES C=1C=CC(N2C(=NN=C2CNC2=CC(Cl)=C(C=C2)Cl)SCC(C2=CC=C(C=C2)Br)=O)=CC1