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1-(4-methylphenyl)-2-{[4-phenyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

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1-(4-methylphenyl)-2-{[4-phenyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
SpectraBase Compound ID J5ReqafBkbT
InChI InChI=1S/C25H24N4OS/c1-18-8-12-20(13-9-18)23(30)17-31-25-28-27-24(29(25)22-6-4-3-5-7-22)16-26-21-14-10-19(2)11-15-21/h3-15,26H,16-17H2,1-2H3
InChIKey MWKXGNWTTJIFAB-UHFFFAOYSA-N
Mol Weight 428.55 g/mol
Molecular Formula C25H24N4OS
Exact Mass 428.167083 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FHNQJn9mHFK
Name 1-(4-Methylphenyl)-2-{[4-phenyl-5-(4-toluidinomethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 428.167082582 u
Formula C25H24N4OS
InChI InChI=1S/C25H24N4OS/c1-18-8-12-20(13-9-18)23(30)17-31-25-28-27-24(29(25)22-6-4-3-5-7-22)16-26-21-14-10-19(2)11-15-21/h3-15,26H,16-17H2,1-2H3
InChIKey MWKXGNWTTJIFAB-UHFFFAOYSA-N
Molecular Weight 428.554 g/mol
SMILES N(CC=1N(C(=NN1)SCC(C1=CC=C(C=C1)C)=O)C=1C=CC=CC1)C1=CC=C(C=C1)C