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

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N-(2-bromo-4-methylphenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID EoytKHIZmb7
InChI InChI=1S/C28H29BrN4O2S/c1-18-6-15-24(23(29)16-18)30-25(34)17-36-27-32-31-26(19-7-9-20(10-8-19)28(2,3)4)33(27)21-11-13-22(35-5)14-12-21/h6-16H,17H2,1-5H3,(H,30,34)
InChIKey JJYCJYITFQSDIY-UHFFFAOYSA-N
Mol Weight 565.53 g/mol
Molecular Formula C28H29BrN4O2S
Exact Mass 564.11946 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Hf56CA8GuzQ
Name N-(2-Bromo-4-methylphenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 564.119460362 u
Formula C28H29BrN4O2S
InChI InChI=1S/C28H29BrN4O2S/c1-18-6-15-24(23(29)16-18)30-25(34)17-36-27-32-31-26(19-7-9-20(10-8-19)28(2,3)4)33(27)21-11-13-22(35-5)14-12-21/h6-16H,17H2,1-5H3,(H,30,34)
InChIKey JJYCJYITFQSDIY-UHFFFAOYSA-N
Molecular Weight 565.530 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)C)Br