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ethyl 2-[({[4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate

View entire compound with spectra: 2 NMR

ethyl 2-[({[4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
SpectraBase Compound ID 79fGvvpmmaI
InChI InChI=1S/C24H25ClN6O3S2/c1-6-34-23(33)20-13(2)15(4)36-22(20)26-19(32)12-35-24-28-27-21(18-11-30(5)29-14(18)3)31(24)17-9-7-16(25)8-10-17/h7-11H,6,12H2,1-5H3,(H,26,32)
InChIKey FFPPOBYYBFNJOJ-UHFFFAOYSA-N
Mol Weight 545.08 g/mol
Molecular Formula C24H25ClN6O3S2
Exact Mass 544.111809 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID calVbN4QMT
Name Ethyl 2-[({[4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 544.111808734 u
Formula C24H25ClN6O3S2
InChI InChI=1S/C24H25ClN6O3S2/c1-6-34-23(33)20-13(2)15(4)36-22(20)26-19(32)12-35-24-28-27-21(18-11-30(5)29-14(18)3)31(24)17-9-7-16(25)8-10-17/h7-11H,6,12H2,1-5H3,(H,26,32)
InChIKey FFPPOBYYBFNJOJ-UHFFFAOYSA-N
Molecular Weight 545.076 g/mol
SMILES N(C1=C(C(C)=C(S1)C)C(=O)OCC)C(CSC=1N(C(C=2C(=NN(C2)C)C)=NN1)C1=CC=C(C=C1)Cl)=O