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

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2-{[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
SpectraBase Compound ID 2ufzd3JncuX
InChI InChI=1S/C25H23ClN4O3S/c1-3-33-22-10-5-4-9-21(22)27-23(31)16-34-25-29-28-24(17-7-6-8-20(15-17)32-2)30(25)19-13-11-18(26)12-14-19/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKey KBCQHDSANLFBTC-UHFFFAOYSA-N
Mol Weight 495.0 g/mol
Molecular Formula C25H23ClN4O3S
Exact Mass 494.117939 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6CJFx3n8EXo
Name 2-{[4-(4-Chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 494.117939488 u
Formula C25H23ClN4O3S
InChI InChI=1S/C25H23ClN4O3S/c1-3-33-22-10-5-4-9-21(22)27-23(31)16-34-25-29-28-24(17-7-6-8-20(15-17)32-2)30(25)19-13-11-18(26)12-14-19/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKey KBCQHDSANLFBTC-UHFFFAOYSA-N
Molecular Weight 494.997 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=C(OC)C=CC1)C=1C=CC(=CC1)Cl)=O)C1=C(OCC)C=CC=C1