For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[(4-prop-2-en-1-yl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

View entire compound with spectra: 2 NMR, and 1 MS (GC)

N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[(4-prop-2-en-1-yl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SpectraBase Compound ID L5Nc1TkxDbX
InChI InChI=1S/C19H15ClF3N5OS/c1-2-8-28-17(12-4-3-7-24-10-12)26-27-18(28)30-11-16(29)25-15-9-13(19(21,22)23)5-6-14(15)20/h2-7,9-10H,1,8,11H2,(H,25,29)
InChIKey NYRDAIFGWDDZKC-UHFFFAOYSA-N
Mol Weight 453.87 g/mol
Molecular Formula C19H15ClF3N5OS
Exact Mass 453.063793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID K3NrCEhOpl0
Name N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-[(4-prop-2-en-1-yl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 453.063793485 u
Formula C19H15ClF3N5OS
InChI InChI=1S/C19H15ClF3N5OS/c1-2-8-28-17(12-4-3-7-24-10-12)26-27-18(28)30-11-16(29)25-15-9-13(19(21,22)23)5-6-14(15)20/h2-7,9-10H,1,8,11H2,(H,25,29)
InChIKey NYRDAIFGWDDZKC-UHFFFAOYSA-N
Molecular Weight 453.871 g/mol
SMILES C1=CN=CC(C=2N(C(SCC(NC3=C(C=CC(C(F)(F)F)=C3)Cl)=O)=NN2)CC=C)=C1