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2-{[5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chlorobenzyl)acetamide

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2-{[5-(4-bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chlorobenzyl)acetamide
SpectraBase Compound ID 6e6XDIhVweb
InChI InChI=1S/C18H16BrClN4OS/c1-24-17(13-4-6-14(19)7-5-13)22-23-18(24)26-11-16(25)21-10-12-2-8-15(20)9-3-12/h2-9H,10-11H2,1H3,(H,21,25)
InChIKey SVFNNSZFNPYGIF-UHFFFAOYSA-N
Mol Weight 451.77 g/mol
Molecular Formula C18H16BrClN4OS
Exact Mass 449.991673 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 89tHlRsjhAk
Name 2-{[5-(4-Bromophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-chlorobenzyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 449.991673024 u
Formula C18H16BrClN4OS
InChI InChI=1S/C18H16BrClN4OS/c1-24-17(13-4-6-14(19)7-5-13)22-23-18(24)26-11-16(25)21-10-12-2-8-15(20)9-3-12/h2-9H,10-11H2,1H3,(H,21,25)
InChIKey SVFNNSZFNPYGIF-UHFFFAOYSA-N
Molecular Weight 451.770 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC=C(C=C1)Br)C)=O)CC1=CC=C(C=C1)Cl