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N-(2-bromo-4,6-difluorophenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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N-(2-bromo-4,6-difluorophenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 6JTG0KHHJkJ
InChI InChI=1S/C27H25BrF2N4OS/c1-16-5-11-20(12-6-16)34-25(17-7-9-18(10-8-17)27(2,3)4)32-33-26(34)36-15-23(35)31-24-21(28)13-19(29)14-22(24)30/h5-14H,15H2,1-4H3,(H,31,35)
InChIKey MVXLSIGMYDPHBJ-UHFFFAOYSA-N
Mol Weight 571.48 g/mol
Molecular Formula C27H25BrF2N4OS
Exact Mass 570.090052 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CKyx2td0iO3
Name N-(2-Bromo-4,6-difluorophenyl)-2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-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 570.090051940 u
Formula C27H25BrF2N4OS
InChI InChI=1S/C27H25BrF2N4OS/c1-16-5-11-20(12-6-16)34-25(17-7-9-18(10-8-17)27(2,3)4)32-33-26(34)36-15-23(35)31-24-21(28)13-19(29)14-22(24)30/h5-14H,15H2,1-4H3,(H,31,35)
InChIKey MVXLSIGMYDPHBJ-UHFFFAOYSA-N
Molecular Weight 571.485 g/mol
SMILES N(C1=C(C=C(C=C1F)F)Br)C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)C)=O