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

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2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dimethylphenyl)acetamide
SpectraBase Compound ID 6p936DjeJZg
InChI InChI=1S/C26H25BrN4O2S/c1-18-7-6-10-23(19(18)2)28-25(32)17-34-26-30-29-24(16-33-22-13-11-21(27)12-14-22)31(26)15-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,28,32)
InChIKey SPIXKBYOWFJOBR-UHFFFAOYSA-N
Mol Weight 537.48 g/mol
Molecular Formula C26H25BrN4O2S
Exact Mass 536.08816 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8I7wEacTVJN
Name 2-({4-Benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,3-dimethylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 536.088160233 u
Formula C26H25BrN4O2S
InChI InChI=1S/C26H25BrN4O2S/c1-18-7-6-10-23(19(18)2)28-25(32)17-34-26-30-29-24(16-33-22-13-11-21(27)12-14-22)31(26)15-20-8-4-3-5-9-20/h3-14H,15-17H2,1-2H3,(H,28,32)
InChIKey SPIXKBYOWFJOBR-UHFFFAOYSA-N
Molecular Weight 537.476 g/mol
SMILES N(C=1C(=C(C)C=CC1)C)C(CSC=1N(C(=NN1)COC1=CC=C(C=C1)Br)CC=1C=CC=CC1)=O