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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID BAM3io5t7bW
InChI InChI=1S/C25H20ClF3N4O2S/c1-15-3-5-16(6-4-15)23-31-32-24(33(23)18-8-10-19(35-2)11-9-18)36-14-22(34)30-21-13-17(25(27,28)29)7-12-20(21)26/h3-13H,14H2,1-2H3,(H,30,34)
InChIKey NNRXNLNYGIWRBG-UHFFFAOYSA-N
Mol Weight 532.97 g/mol
Molecular Formula C25H20ClF3N4O2S
Exact Mass 532.094759 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5P21hbOi85k
Name N-[2-Chloro-5-(trifluoromethyl)phenyl]-2-{[4-(4-methoxyphenyl)-5-(4-methylphenyl)-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 532.094759261 u
Formula C25H20ClF3N4O2S
InChI InChI=1S/C25H20ClF3N4O2S/c1-15-3-5-16(6-4-15)23-31-32-24(33(23)18-8-10-19(35-2)11-9-18)36-14-22(34)30-21-13-17(25(27,28)29)7-12-20(21)26/h3-13H,14H2,1-2H3,(H,30,34)
InChIKey NNRXNLNYGIWRBG-UHFFFAOYSA-N
Molecular Weight 532.969 g/mol
SMILES N(C1=CC(C(F)(F)F)=CC=C1Cl)C(CSC=1N(C(=NN1)C=1C=CC(=CC1)C)C=1C=CC(=CC1)OC)=O