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benzamide, N-[[5-[[2-[3-(4-bromophenyl)-4,5-dihydro-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]methyl]-

View entire compound with spectra: 2 NMR

benzamide, N-[[5-[[2-[3-(4-bromophenyl)-4,5-dihydro-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]methyl]-
SpectraBase Compound ID GcPCxT8dk4t
InChI InChI=1S/C29H27BrN6O3S/c1-35-26(17-31-28(38)21-6-4-3-5-7-21)32-33-29(35)40-18-27(37)36-25(20-10-14-23(39-2)15-11-20)16-24(34-36)19-8-12-22(30)13-9-19/h3-15,25H,16-18H2,1-2H3,(H,31,38)
InChIKey SXPJPKHEHYSRLC-UHFFFAOYSA-N
Mol Weight 619.54 g/mol
Molecular Formula C29H27BrN6O3S
Exact Mass 618.104873 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FMt8BXzru8R
Name Benzamide, N-[[5-[[2-[3-(4-bromophenyl)-4,5-dihydro-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]methyl]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 618.104872924 u
Formula C29H27BrN6O3S
InChI InChI=1S/C29H27BrN6O3S/c1-35-26(17-31-28(38)21-6-4-3-5-7-21)32-33-29(35)40-18-27(37)36-25(20-10-14-23(39-2)15-11-20)16-24(34-36)19-8-12-22(30)13-9-19/h3-15,25H,16-18H2,1-2H3,(H,31,38)
InChIKey SXPJPKHEHYSRLC-UHFFFAOYSA-N
Molecular Weight 619.538 g/mol
SMILES N(C(=O)C=1C=CC=CC1)CC=1N(C(SCC(N2N=C(C3=CC=C(C=C3)Br)CC2C2=CC=C(C=C2)OC)=O)=NN1)C