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benzamide, N-[[5-[[2-[3-(4-bromophenyl)-4,5-dihydro-5-(4-methylphenyl)-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-methylphenyl)-1H-pyrazol-1-yl]-2-oxoethyl]thio]-4-methyl-4H-1,2,4-triazol-3-yl]methyl]-
SpectraBase Compound ID GFKB6jYB9z6
InChI InChI=1S/C29H27BrN6O2S/c1-19-8-10-21(11-9-19)25-16-24(20-12-14-23(30)15-13-20)34-36(25)27(37)18-39-29-33-32-26(35(29)2)17-31-28(38)22-6-4-3-5-7-22/h3-15,25H,16-18H2,1-2H3,(H,31,38)
InChIKey PFKABSWREWIOIN-UHFFFAOYSA-N
Mol Weight 603.54 g/mol
Molecular Formula C29H27BrN6O2S
Exact Mass 602.109958 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Kts6vUBE4TE
Name Benzamide, N-[[5-[[2-[3-(4-bromophenyl)-4,5-dihydro-5-(4-methylphenyl)-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 602.109958305 u
Formula C29H27BrN6O2S
InChI InChI=1S/C29H27BrN6O2S/c1-19-8-10-21(11-9-19)25-16-24(20-12-14-23(30)15-13-20)34-36(25)27(37)18-39-29-33-32-26(35(29)2)17-31-28(38)22-6-4-3-5-7-22/h3-15,25H,16-18H2,1-2H3,(H,31,38)
InChIKey PFKABSWREWIOIN-UHFFFAOYSA-N
Molecular Weight 603.539 g/mol
SMILES N(C(=O)C1=CC=CC=C1)CC=1N(C(SCC(N2N=C(C3=CC=C(C=C3)Br)CC2C2=CC=C(C=C2)C)=O)=NN1)C