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N-(1,3-benzodioxol-5-yl)-2-{[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

View entire compound with spectra: 2 NMR

N-(1,3-benzodioxol-5-yl)-2-{[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 9F4MGLwMnM1
InChI InChI=1S/C24H23BrN6O4S/c1-4-33-17-8-6-16(7-9-17)31-23(22-21(25)14(2)30(3)29-22)27-28-24(31)36-12-20(32)26-15-5-10-18-19(11-15)35-13-34-18/h5-11H,4,12-13H2,1-3H3,(H,26,32)
InChIKey INDFDOZTIBRHQE-UHFFFAOYSA-N
Mol Weight 571.45 g/mol
Molecular Formula C24H23BrN6O4S
Exact Mass 570.068487 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Of0vrrv5MW
Name N-(1,3-Benzodioxol-5-yl)-2-{[5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(4-ethoxyphenyl)-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 570.068487415 u
Formula C24H23BrN6O4S
InChI InChI=1S/C24H23BrN6O4S/c1-4-33-17-8-6-16(7-9-17)31-23(22-21(25)14(2)30(3)29-22)27-28-24(31)36-12-20(32)26-15-5-10-18-19(11-15)35-13-34-18/h5-11H,4,12-13H2,1-3H3,(H,26,32)
InChIKey INDFDOZTIBRHQE-UHFFFAOYSA-N
Molecular Weight 571.450 g/mol
SMILES N(C(CSC=1N(C(C2=NN(C)C(=C2Br)C)=NN1)C1=CC=C(C=C1)OCC)=O)C=1C=C2OCOC2=CC1