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2-{[5-(3-bromophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
SpectraBase Compound ID 5Lne2NdzrLW
InChI InChI=1S/C23H19BrN4O2S/c1-30-20-12-10-18(11-13-20)25-21(29)15-31-23-27-26-22(16-6-5-7-17(24)14-16)28(23)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,25,29)
InChIKey NICQUXMGYLJHGP-UHFFFAOYSA-N
Mol Weight 495.4 g/mol
Molecular Formula C23H19BrN4O2S
Exact Mass 494.04121 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BjTPVKBbfjP
Name 2-{[5-(3-Bromophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 494.041210040 u
Formula C23H19BrN4O2S
InChI InChI=1S/C23H19BrN4O2S/c1-30-20-12-10-18(11-13-20)25-21(29)15-31-23-27-26-22(16-6-5-7-17(24)14-16)28(23)19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,25,29)
InChIKey NICQUXMGYLJHGP-UHFFFAOYSA-N
Molecular Weight 495.395 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC(Br)=CC=C1)C=1C=CC=CC1)=O)C=1C=CC(OC)=CC1