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3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazole

View entire compound with spectra: 2 NMR

3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazole
SpectraBase Compound ID CwhGMpdwIIH
InChI InChI=1S/C24H22ClN3O2S/c1-17-4-3-5-18(14-17)16-31-24-27-26-23(15-30-22-10-6-19(25)7-11-22)28(24)20-8-12-21(29-2)13-9-20/h3-14H,15-16H2,1-2H3
InChIKey NBTJSHKQAJZMMT-UHFFFAOYSA-N
Mol Weight 451.97 g/mol
Molecular Formula C24H22ClN3O2S
Exact Mass 451.112126 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LGIJGoPH6w6
Name 3-[(4-Chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(3-methylbenzyl)sulfanyl]-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 451.112125832 u
Formula C24H22ClN3O2S
InChI InChI=1S/C24H22ClN3O2S/c1-17-4-3-5-18(14-17)16-31-24-27-26-23(15-30-22-10-6-19(25)7-11-22)28(24)20-8-12-21(29-2)13-9-20/h3-14H,15-16H2,1-2H3
InChIKey NBTJSHKQAJZMMT-UHFFFAOYSA-N
Molecular Weight 451.972 g/mol
SMILES COC=1C=CC(N2C(=NN=C2COC2=CC=C(C=C2)Cl)SCC2=CC(C)=CC=C2)=CC1