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2-({5-[(3-chloro-2-methylanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone

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2-({5-[(3-chloro-2-methylanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
SpectraBase Compound ID AdSa9NBV7RG
InChI InChI=1S/C24H21ClN4OS/c1-17-20(25)13-8-14-21(17)26-15-23-27-28-24(29(23)19-11-6-3-7-12-19)31-16-22(30)18-9-4-2-5-10-18/h2-14,26H,15-16H2,1H3
InChIKey YJLBMPHUEHWQBX-UHFFFAOYSA-N
Mol Weight 448.97 g/mol
Molecular Formula C24H21ClN4OS
Exact Mass 448.11246 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JlPfZbz2Ttx
Name 2-({5-[(3-Chloro-2-methylanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 448.112460185 u
Formula C24H21ClN4OS
InChI InChI=1S/C24H21ClN4OS/c1-17-20(25)13-8-14-21(17)26-15-23-27-28-24(29(23)19-11-6-3-7-12-19)31-16-22(30)18-9-4-2-5-10-18/h2-14,26H,15-16H2,1H3
InChIKey YJLBMPHUEHWQBX-UHFFFAOYSA-N
Molecular Weight 448.972 g/mol
SMILES N(CC=1N(C(=NN1)SCC(=O)C=1C=CC=CC1)C1=CC=CC=C1)C1=C(C(Cl)=CC=C1)C