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

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2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dichlorophenyl)acetamide
SpectraBase Compound ID LyGdUnIZhf
InChI InChI=1S/C27H26Cl2N4OS/c1-17-5-12-21(13-6-17)33-25(18-7-9-19(10-8-18)27(2,3)4)31-32-26(33)35-16-24(34)30-20-11-14-22(28)23(29)15-20/h5-15H,16H2,1-4H3,(H,30,34)
InChIKey YIJUDEQIFOPFQU-UHFFFAOYSA-N
Mol Weight 525.5 g/mol
Molecular Formula C27H26Cl2N4OS
Exact Mass 524.120438 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6B4xXITFmg6
Name 2-{[5-(4-Tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,4-dichlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 524.120438046 u
Formula C27H26Cl2N4OS
InChI InChI=1S/C27H26Cl2N4OS/c1-17-5-12-21(13-6-17)33-25(18-7-9-19(10-8-18)27(2,3)4)31-32-26(33)35-16-24(34)30-20-11-14-22(28)23(29)15-20/h5-15H,16H2,1-4H3,(H,30,34)
InChIKey YIJUDEQIFOPFQU-UHFFFAOYSA-N
Molecular Weight 525.498 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)C)=O)C1=CC(Cl)=C(C=C1)Cl