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

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2-{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,5-dimethylphenyl)acetamide
SpectraBase Compound ID Gijh7WDK3ub
InChI InChI=1S/C25H30N4OS/c1-7-12-29-23(19-8-10-20(11-9-19)25(4,5)6)27-28-24(29)31-16-22(30)26-21-14-17(2)13-18(3)15-21/h7-11,13-15H,1,12,16H2,2-6H3,(H,26,30)
InChIKey RYOYFJXPNUWVMM-UHFFFAOYSA-N
Mol Weight 434.6 g/mol
Molecular Formula C25H30N4OS
Exact Mass 434.214033 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7i8DwHD3Nhc
Name 2-{[4-Allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,5-dimethylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 434.214032775 u
Formula C25H30N4OS
InChI InChI=1S/C25H30N4OS/c1-7-12-29-23(19-8-10-20(11-9-19)25(4,5)6)27-28-24(29)31-16-22(30)26-21-14-17(2)13-18(3)15-21/h7-11,13-15H,1,12,16H2,2-6H3,(H,26,30)
InChIKey RYOYFJXPNUWVMM-UHFFFAOYSA-N
Molecular Weight 434.602 g/mol
SMILES N(C1=CC(C)=CC(=C1)C)C(CSC=1N(C(=NN1)C1=CC=C(C(C)(C)C)C=C1)CC=C)=O