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N-[(5-{[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide

View entire compound with spectra: 2 NMR

N-[(5-{[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
SpectraBase Compound ID 4wMeUogRFTU
InChI InChI=1S/C21H22ClN5O2S/c1-13-5-4-6-15(9-13)20(29)23-11-18-25-26-21(27(18)3)30-12-19(28)24-17-8-7-16(22)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKey FGRZDHQFZQGZBH-UHFFFAOYSA-N
Mol Weight 443.95 g/mol
Molecular Formula C21H22ClN5O2S
Exact Mass 443.118274 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DUih4qxDCfB
Name N-[(5-{[2-(4-Chloro-2-methylanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylbenzamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 443.118273840 u
Formula C21H22ClN5O2S
InChI InChI=1S/C21H22ClN5O2S/c1-13-5-4-6-15(9-13)20(29)23-11-18-25-26-21(27(18)3)30-12-19(28)24-17-8-7-16(22)10-14(17)2/h4-10H,11-12H2,1-3H3,(H,23,29)(H,24,28)
InChIKey FGRZDHQFZQGZBH-UHFFFAOYSA-N
Molecular Weight 443.953 g/mol
SMILES N(C(C=1C=C(C)C=CC1)=O)CC=1N(C(SCC(NC=2C(=CC(=CC2)Cl)C)=O)=NN1)C