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acetic acid, [[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(5-bromo-2-methoxyphenyl)methylidene]hydrazide

View entire compound with spectra: 2 NMR

acetic acid, [[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(5-bromo-2-methoxyphenyl)methylidene]hydrazide
SpectraBase Compound ID DJ5MX1aGOGU
InChI InChI=1S/C25H22BrN5O2S/c1-17-8-10-18(11-9-17)24-29-30-25(31(24)21-6-4-3-5-7-21)34-16-23(32)28-27-15-19-14-20(26)12-13-22(19)33-2/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+
InChIKey DQLBDURHLZMDFB-JFLMPSFJSA-N
Mol Weight 536.45 g/mol
Molecular Formula C25H22BrN5O2S
Exact Mass 535.067759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C2IBni1ym4G
Name Acetic acid, [[5-(4-methylphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-, 2-[(E)-(5-bromo-2-methoxyphenyl)methylidene]hydrazide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 535.067759140 u
Formula C25H22BrN5O2S
InChI InChI=1S/C25H22BrN5O2S/c1-17-8-10-18(11-9-17)24-29-30-25(31(24)21-6-4-3-5-7-21)34-16-23(32)28-27-15-19-14-20(26)12-13-22(19)33-2/h3-15H,16H2,1-2H3,(H,28,32)/b27-15+
InChIKey DQLBDURHLZMDFB-JFLMPSFJSA-N
Molecular Weight 536.448 g/mol
SMILES N(\N=C\C=1C(=CC=C(C1)Br)OC)C(CSC=1N(C(=NN1)C1=CC=C(C=C1)C)C1=CC=CC=C1)=O