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

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2-({5-[(3-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,5-dimethylphenyl)acetamide
SpectraBase Compound ID EAwKd1jO5w3
InChI InChI=1S/C25H24ClN5OS/c1-17-11-12-18(2)22(13-17)28-24(32)16-33-25-30-29-23(31(25)21-9-4-3-5-10-21)15-27-20-8-6-7-19(26)14-20/h3-14,27H,15-16H2,1-2H3,(H,28,32)
InChIKey NJTICZXIYSPTNP-UHFFFAOYSA-N
Mol Weight 478.01 g/mol
Molecular Formula C25H24ClN5OS
Exact Mass 477.139009 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IGJMeF2ZBf4
Name 2-({5-[(3-Chloroanilino)methyl]-4-phenyl-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 477.139009286 u
Formula C25H24ClN5OS
InChI InChI=1S/C25H24ClN5OS/c1-17-11-12-18(2)22(13-17)28-24(32)16-33-25-30-29-23(31(25)21-9-4-3-5-10-21)15-27-20-8-6-7-19(26)14-20/h3-14,27H,15-16H2,1-2H3,(H,28,32)
InChIKey NJTICZXIYSPTNP-UHFFFAOYSA-N
Molecular Weight 478.014 g/mol
SMILES N(CC=1N(C(SCC(NC2=C(C=CC(=C2)C)C)=O)=NN1)C1=CC=CC=C1)C1=CC(Cl)=CC=C1