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

View entire compound with spectra: 2 NMR

ethyl 2-[({[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
SpectraBase Compound ID 6Qf73cq3EZR
InChI InChI=1S/C23H22ClFN6O3S2/c1-5-34-22(33)18-12(2)13(3)36-21(18)26-17(32)11-35-23-28-27-20(19-16(24)10-30(4)29-19)31(23)15-8-6-14(25)7-9-15/h6-10H,5,11H2,1-4H3,(H,26,32)
InChIKey KVGPLDMEENSWMS-UHFFFAOYSA-N
Mol Weight 549.04 g/mol
Molecular Formula C23H22ClFN6O3S2
Exact Mass 548.086737 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KxDaJHIp7yi
Name Ethyl 2-[({[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
Comments Computed using HOSE algorithm
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Exact Mass 548.086736800 u
Formula C23H22ClFN6O3S2
InChI InChI=1S/C23H22ClFN6O3S2/c1-5-34-22(33)18-12(2)13(3)36-21(18)26-17(32)11-35-23-28-27-20(19-16(24)10-30(4)29-19)31(23)15-8-6-14(25)7-9-15/h6-10H,5,11H2,1-4H3,(H,26,32)
InChIKey KVGPLDMEENSWMS-UHFFFAOYSA-N
Molecular Weight 549.039 g/mol
SMILES N(C1=C(C(C)=C(S1)C)C(=O)OCC)C(CSC=1N(C(C=2C(=CN(N2)C)Cl)=NN1)C=1C=CC(=CC1)F)=O