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

View entire compound with spectra: 2 NMR

2-{[5-[(4-tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,5-dichlorophenyl)acetamide
SpectraBase Compound ID D3CCGkpp3a2
InChI InChI=1S/C28H28Cl2N4O2S/c1-18-5-10-21(11-6-18)34-25(16-36-22-12-7-19(8-13-22)28(2,3)4)32-33-27(34)37-17-26(35)31-24-15-20(29)9-14-23(24)30/h5-15H,16-17H2,1-4H3,(H,31,35)
InChIKey GLQLFFLMFIMNPJ-UHFFFAOYSA-N
Mol Weight 555.52 g/mol
Molecular Formula C28H28Cl2N4O2S
Exact Mass 554.131003 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EzY1Ci6R4IV
Name 2-{[5-[(4-Tert-butylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,5-dichlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 554.131002730 u
Formula C28H28Cl2N4O2S
InChI InChI=1S/C28H28Cl2N4O2S/c1-18-5-10-21(11-6-18)34-25(16-36-22-12-7-19(8-13-22)28(2,3)4)32-33-27(34)37-17-26(35)31-24-15-20(29)9-14-23(24)30/h5-15H,16-17H2,1-4H3,(H,31,35)
InChIKey GLQLFFLMFIMNPJ-UHFFFAOYSA-N
Molecular Weight 555.524 g/mol
SMILES N(C1=CC(Cl)=CC=C1Cl)C(CSC=1N(C(=NN1)COC=1C=CC(=CC1)C(C)(C)C)C=1C=CC(=CC1)C)=O