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

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2-[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
SpectraBase Compound ID EH52ESLDlCy
InChI InChI=1S/C21H22N4O3S/c1-4-10-25-20(15-8-6-5-7-9-15)23-24-21(25)29-14-19(26)22-16-11-17(27-2)13-18(12-16)28-3/h4-9,11-13H,1,10,14H2,2-3H3,(H,22,26)
InChIKey PVMBQKYIXUHRRK-UHFFFAOYSA-N
Mol Weight 410.49 g/mol
Molecular Formula C21H22N4O3S
Exact Mass 410.141262 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 66YQMYSdRkI
Name 2-[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.141261755 u
Formula C21H22N4O3S
InChI InChI=1S/C21H22N4O3S/c1-4-10-25-20(15-8-6-5-7-9-15)23-24-21(25)29-14-19(26)22-16-11-17(27-2)13-18(12-16)28-3/h4-9,11-13H,1,10,14H2,2-3H3,(H,22,26)
InChIKey PVMBQKYIXUHRRK-UHFFFAOYSA-N
Molecular Weight 410.492 g/mol
SMILES N(C1=CC(OC)=CC(=C1)OC)C(CSC=1N(C(=NN1)C=1C=CC=CC1)CC=C)=O