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

View entire compound with spectra: 2 NMR

2-{[4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromophenyl)acetamide
SpectraBase Compound ID AsI5bi6odoK
InChI InChI=1S/C19H16BrClN4OS/c1-2-10-25-18(13-4-3-5-15(21)11-13)23-24-19(25)27-12-17(26)22-16-8-6-14(20)7-9-16/h2-9,11H,1,10,12H2,(H,22,26)
InChIKey JIPHFAIELMBWSG-UHFFFAOYSA-N
Mol Weight 463.78 g/mol
Molecular Formula C19H16BrClN4OS
Exact Mass 461.991673 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DdlBso9PR2O
Name 2-{[4-Allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-bromophenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.991673024 u
Formula C19H16BrClN4OS
InChI InChI=1S/C19H16BrClN4OS/c1-2-10-25-18(13-4-3-5-15(21)11-13)23-24-19(25)27-12-17(26)22-16-8-6-14(20)7-9-16/h2-9,11H,1,10,12H2,(H,22,26)
InChIKey JIPHFAIELMBWSG-UHFFFAOYSA-N
Molecular Weight 463.781 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC(Cl)=CC=C1)CC=C)=O)C=1C=CC(=CC1)Br