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N'-[(E)-(3-bromophenyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

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N'-[(E)-(3-bromophenyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
SpectraBase Compound ID DodHqH2dzxB
InChI InChI=1S/C28H28BrN5O2S/c1-28(2,3)21-10-8-20(9-11-21)26-32-33-27(34(26)23-12-14-24(36-4)15-13-23)37-18-25(35)31-30-17-19-6-5-7-22(29)16-19/h5-17H,18H2,1-4H3,(H,31,35)/b30-17+
InChIKey XRVKMKOGZJOAGS-OCSSWDANSA-N
Mol Weight 578.53 g/mol
Molecular Formula C28H28BrN5O2S
Exact Mass 577.114709 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8zZMF0mTvFL
Name N'-[(E)-(3-bromophenyl)methylidene]-2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 577.114709334 u
Formula C28H28BrN5O2S
InChI InChI=1S/C28H28BrN5O2S/c1-28(2,3)21-10-8-20(9-11-21)26-32-33-27(34(26)23-12-14-24(36-4)15-13-23)37-18-25(35)31-30-17-19-6-5-7-22(29)16-19/h5-17H,18H2,1-4H3,(H,31,35)/b30-17+
InChIKey XRVKMKOGZJOAGS-OCSSWDANSA-N
Molecular Weight 578.529 g/mol
SMILES N(\N=C\C=1C=C(Br)C=CC1)C(CSC=1N(C(=NN1)C1=CC=C(C(C)(C)C)C=C1)C1=CC=C(C=C1)OC)=O