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2-{[4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide

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2-{[4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide
SpectraBase Compound ID 3F6sX2ywNrZ
InChI InChI=1S/C21H21ClN4O3S/c1-4-10-26-20(14-6-5-7-15(22)11-14)24-25-21(26)30-13-19(27)23-17-9-8-16(28-2)12-18(17)29-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,23,27)
InChIKey VHHAWVAIVBWCOG-UHFFFAOYSA-N
Mol Weight 444.94 g/mol
Molecular Formula C21H21ClN4O3S
Exact Mass 444.102289 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JhScQ54jGMk
Name 2-{[4-Allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4-dimethoxyphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 444.102289423 u
Formula C21H21ClN4O3S
InChI InChI=1S/C21H21ClN4O3S/c1-4-10-26-20(14-6-5-7-15(22)11-14)24-25-21(26)30-13-19(27)23-17-9-8-16(28-2)12-18(17)29-3/h4-9,11-12H,1,10,13H2,2-3H3,(H,23,27)
InChIKey VHHAWVAIVBWCOG-UHFFFAOYSA-N
Molecular Weight 444.937 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC(Cl)=CC=C1)CC=C)=O)C1=C(C=C(C=C1)OC)OC