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

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2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-dimethylphenyl)acetamide
SpectraBase Compound ID aVrttmuO6p
InChI InChI=1S/C26H25BrN4O2S/c1-18-8-9-19(2)23(14-18)28-25(32)17-34-26-30-29-24(16-33-22-12-10-21(27)11-13-22)31(26)15-20-6-4-3-5-7-20/h3-14H,15-17H2,1-2H3,(H,28,32)
InChIKey KUNJDCHQEGSHAO-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 3uY5cKTpOlF
Name 2-({4-Benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-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/c1-18-8-9-19(2)23(14-18)28-25(32)17-34-26-30-29-24(16-33-22-12-10-21(27)11-13-22)31(26)15-20-6-4-3-5-7-20/h3-14H,15-17H2,1-2H3,(H,28,32)
InChIKey KUNJDCHQEGSHAO-UHFFFAOYSA-N
Molecular Weight 537.476 g/mol
SMILES N(C=1C(=CC=C(C1)C)C)C(CSC=1N(C(=NN1)COC=1C=CC(=CC1)Br)CC1=CC=CC=C1)=O