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2-{[4-allyl-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-bromo-4,6-difluorophenyl)acetamide

View entire compound with spectra: 2 NMR

2-{[4-allyl-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-bromo-4,6-difluorophenyl)acetamide
SpectraBase Compound ID 8y0Xgy4HsIB
InChI InChI=1S/C19H14BrClF2N4OS/c1-2-7-27-18(12-5-3-4-6-14(12)21)25-26-19(27)29-10-16(28)24-17-13(20)8-11(22)9-15(17)23/h2-6,8-9H,1,7,10H2,(H,24,28)
InChIKey DXAVQHABJBVFGM-UHFFFAOYSA-N
Mol Weight 499.76 g/mol
Molecular Formula C19H14BrClF2N4OS
Exact Mass 497.972829 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 856Bxzk6Iea
Name 2-{[4-Allyl-5-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-bromo-4,6-difluorophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 497.972829286 u
Formula C19H14BrClF2N4OS
InChI InChI=1S/C19H14BrClF2N4OS/c1-2-7-27-18(12-5-3-4-6-14(12)21)25-26-19(27)29-10-16(28)24-17-13(20)8-11(22)9-15(17)23/h2-6,8-9H,1,7,10H2,(H,24,28)
InChIKey DXAVQHABJBVFGM-UHFFFAOYSA-N
Molecular Weight 499.762 g/mol
SMILES N(C1=C(C=C(C=C1F)F)Br)C(CSC=1N(C(=NN1)C=1C(Cl)=CC=CC1)CC=C)=O