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2-{[5-(2-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide

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2-{[5-(2-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide
SpectraBase Compound ID I0cseWC12f5
InChI InChI=1S/C21H23ClN4OS/c1-5-26-20(16-8-6-7-9-17(16)22)24-25-21(26)28-12-18(27)23-19-14(3)10-13(2)11-15(19)4/h6-11H,5,12H2,1-4H3,(H,23,27)
InChIKey OPULEFMYWNDMEP-UHFFFAOYSA-N
Mol Weight 414.96 g/mol
Molecular Formula C21H23ClN4OS
Exact Mass 414.12811 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I4XEKtWjd67
Name 2-{[5-(2-Chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-mesitylacetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 414.128110250 u
Formula C21H23ClN4OS
InChI InChI=1S/C21H23ClN4OS/c1-5-26-20(16-8-6-7-9-17(16)22)24-25-21(26)28-12-18(27)23-19-14(3)10-13(2)11-15(19)4/h6-11H,5,12H2,1-4H3,(H,23,27)
InChIKey OPULEFMYWNDMEP-UHFFFAOYSA-N
Molecular Weight 414.955 g/mol
SMILES N(C1=C(C=C(C=C1C)C)C)C(CSC=1N(C(=NN1)C=1C(Cl)=CC=CC1)CC)=O