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2-({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-ethylphenyl)acetamide

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2-({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-ethylphenyl)acetamide
SpectraBase Compound ID DvhT8QjdhQ0
InChI InChI=1S/C21H23ClN4O2S/c1-3-15-7-5-6-8-18(15)23-20(27)14-29-21-25-24-19(26(21)4-2)13-28-17-11-9-16(22)10-12-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)
InChIKey UPRVFYRYDSZPNW-UHFFFAOYSA-N
Mol Weight 430.95 g/mol
Molecular Formula C21H23ClN4O2S
Exact Mass 430.123025 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2ikenplsAlA
Name 2-({5-[(4-Chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-ethylphenyl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 430.123024869 u
Formula C21H23ClN4O2S
InChI InChI=1S/C21H23ClN4O2S/c1-3-15-7-5-6-8-18(15)23-20(27)14-29-21-25-24-19(26(21)4-2)13-28-17-11-9-16(22)10-12-17/h5-12H,3-4,13-14H2,1-2H3,(H,23,27)
InChIKey UPRVFYRYDSZPNW-UHFFFAOYSA-N
Molecular Weight 430.954 g/mol
SMILES N(C(CSC=1N(C(=NN1)COC1=CC=C(C=C1)Cl)CC)=O)C1=C(CC)C=CC=C1