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2-{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phenyl]acetamide

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2-{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phenyl]acetamide
SpectraBase Compound ID 4b8wzuwCPi8
InChI InChI=1S/C30H32N4O2S/c1-5-19-34-28(23-11-13-24(14-12-23)30(2,3)4)32-33-29(34)37-21-27(35)31-25-15-17-26(18-16-25)36-20-22-9-7-6-8-10-22/h5-18H,1,19-21H2,2-4H3,(H,31,35)
InChIKey GEMFWTMCGLJQGW-UHFFFAOYSA-N
Mol Weight 512.7 g/mol
Molecular Formula C30H32N4O2S
Exact Mass 512.224597 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DX6XysLZ5Bw
Name 2-{[4-Allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[4-(benzyloxy)phenyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 512.224597458 u
Formula C30H32N4O2S
InChI InChI=1S/C30H32N4O2S/c1-5-19-34-28(23-11-13-24(14-12-23)30(2,3)4)32-33-29(34)37-21-27(35)31-25-15-17-26(18-16-25)36-20-22-9-7-6-8-10-22/h5-18H,1,19-21H2,2-4H3,(H,31,35)
InChIKey GEMFWTMCGLJQGW-UHFFFAOYSA-N
Molecular Weight 512.672 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)CC=C)=O)C1=CC=C(OCC2=CC=CC=C2)C=C1