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

View entire compound with spectra: 2 NMR

3-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole
SpectraBase Compound ID DYR0dQ7BJlQ
InChI InChI=1S/C23H18Cl3N3O2S/c1-30-18-9-5-17(6-10-18)29-22(13-31-19-7-3-16(24)4-8-19)27-28-23(29)32-14-15-2-11-20(25)21(26)12-15/h2-12H,13-14H2,1H3
InChIKey UUCILLJFLOPLRG-UHFFFAOYSA-N
Mol Weight 506.84 g/mol
Molecular Formula C23H18Cl3N3O2S
Exact Mass 505.018531 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3NJTztML8WL
Name 3-[(4-Chlorophenoxy)methyl]-5-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazole
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 505.018531104 u
Formula C23H18Cl3N3O2S
InChI InChI=1S/C23H18Cl3N3O2S/c1-30-18-9-5-17(6-10-18)29-22(13-31-19-7-3-16(24)4-8-19)27-28-23(29)32-14-15-2-11-20(25)21(26)12-15/h2-12H,13-14H2,1H3
InChIKey UUCILLJFLOPLRG-UHFFFAOYSA-N
Molecular Weight 506.835 g/mol
SMILES COC1=CC=C(N2C(=NN=C2COC2=CC=C(C=C2)Cl)SCC2=CC(Cl)=C(C=C2)Cl)C=C1