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methyl 4-{[({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate

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methyl 4-{[({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
SpectraBase Compound ID L9NtsxaTBLt
InChI InChI=1S/C21H21ClN4O4S/c1-3-26-18(12-30-17-10-6-15(22)7-11-17)24-25-21(26)31-13-19(27)23-16-8-4-14(5-9-16)20(28)29-2/h4-11H,3,12-13H2,1-2H3,(H,23,27)
InChIKey JUAGWSKUDDONNP-UHFFFAOYSA-N
Mol Weight 460.94 g/mol
Molecular Formula C21H21ClN4O4S
Exact Mass 460.097204 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7FfESHHM7Io
Name Methyl 4-{[({5-[(4-chlorophenoxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 460.097204042 u
Formula C21H21ClN4O4S
InChI InChI=1S/C21H21ClN4O4S/c1-3-26-18(12-30-17-10-6-15(22)7-11-17)24-25-21(26)31-13-19(27)23-16-8-4-14(5-9-16)20(28)29-2/h4-11H,3,12-13H2,1-2H3,(H,23,27)
InChIKey JUAGWSKUDDONNP-UHFFFAOYSA-N
Molecular Weight 460.936 g/mol
SMILES N(C(CSC=1N(C(=NN1)COC=1C=CC(=CC1)Cl)CC)=O)C=1C=CC(C(=O)OC)=CC1