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

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2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4-dichlorophenyl)acetamide
SpectraBase Compound ID 1fwlWITmoCV
InChI InChI=1S/C27H26Cl2N4O2S/c1-27(2,3)18-7-5-17(6-8-18)25-31-32-26(33(25)20-10-12-21(35-4)13-11-20)36-16-24(34)30-23-14-9-19(28)15-22(23)29/h5-15H,16H2,1-4H3,(H,30,34)
InChIKey JMVJUABAYAVDGV-UHFFFAOYSA-N
Mol Weight 541.5 g/mol
Molecular Formula C27H26Cl2N4O2S
Exact Mass 540.115353 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 51LiPjrXzEz
Name 2-{[5-(4-Tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4-dichlorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 540.115352665 u
Formula C27H26Cl2N4O2S
InChI InChI=1S/C27H26Cl2N4O2S/c1-27(2,3)18-7-5-17(6-8-18)25-31-32-26(33(25)20-10-12-21(35-4)13-11-20)36-16-24(34)30-23-14-9-19(28)15-22(23)29/h5-15H,16H2,1-4H3,(H,30,34)
InChIKey JMVJUABAYAVDGV-UHFFFAOYSA-N
Molecular Weight 541.497 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC=C(C(C)(C)C)C=C1)C=1C=CC(=CC1)OC)=O)C1=C(C=C(C=C1)Cl)Cl