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2-[[4-allyl-5-(4-decoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

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2-[[4-allyl-5-(4-decoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
SpectraBase Compound ID C6OdjLgyoIu
InChI InChI=1S/C31H42N4O3S/c1-3-5-6-7-8-9-10-14-23-37-28-19-17-26(18-20-28)30-33-34-31(35(30)22-4-2)39-25-29(36)32-21-24-38-27-15-12-11-13-16-27/h4,11-13,15-20H,2-3,5-10,14,21-25H2,1H3,(H,32,36)
InChIKey PLFCTSFRXWNNAT-UHFFFAOYSA-N
Mol Weight 550.8 g/mol
Molecular Formula C31H42N4O3S
Exact Mass 550.297762 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1DTtlR3MMKy
Name 2-[[4-Allyl-5-(4-decoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 550.297762399 u
Formula C31H42N4O3S
InChI InChI=1S/C31H42N4O3S/c1-3-5-6-7-8-9-10-14-23-37-28-19-17-26(18-20-28)30-33-34-31(35(30)22-4-2)39-25-29(36)32-21-24-38-27-15-12-11-13-16-27/h4,11-13,15-20H,2-3,5-10,14,21-25H2,1H3,(H,32,36)
InChIKey PLFCTSFRXWNNAT-UHFFFAOYSA-N
Molecular Weight 550.762 g/mol
SMILES C1=CC=C(OCCNC(CSC=2N(C(=NN2)C=2C=CC(=CC2)OCCCCCCCCCC)CC=C)=O)C=C1