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

View entire compound with spectra: 2 NMR

methyl 4-[({[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
SpectraBase Compound ID Aqb8sw8XbE9
InChI InChI=1S/C25H21ClN4O4S/c1-33-21-13-11-20(12-14-21)30-23(16-3-7-18(26)8-4-16)28-29-25(30)35-15-22(31)27-19-9-5-17(6-10-19)24(32)34-2/h3-14H,15H2,1-2H3,(H,27,31)
InChIKey UYWLSRCKJZZQDN-UHFFFAOYSA-N
Mol Weight 508.98 g/mol
Molecular Formula C25H21ClN4O4S
Exact Mass 508.097204 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1Wrw1ryqyoe
Name Methyl 4-[({[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-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 508.097204042 u
Formula C25H21ClN4O4S
InChI InChI=1S/C25H21ClN4O4S/c1-33-21-13-11-20(12-14-21)30-23(16-3-7-18(26)8-4-16)28-29-25(30)35-15-22(31)27-19-9-5-17(6-10-19)24(32)34-2/h3-14H,15H2,1-2H3,(H,27,31)
InChIKey UYWLSRCKJZZQDN-UHFFFAOYSA-N
Molecular Weight 508.980 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CC=C(C=C1)Cl)C1=CC=C(C=C1)OC)=O)C=1C=CC(C(=O)OC)=CC1