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N-(1,3-benzodioxol-5-yl)-2-{[4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

View entire compound with spectra: 2 NMR

N-(1,3-benzodioxol-5-yl)-2-{[4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 6VTlXpSAeEf
InChI InChI=1S/C22H19ClN6O3S/c1-13-17(10-28(2)27-13)21-25-26-22(29(21)16-6-3-14(23)4-7-16)33-11-20(30)24-15-5-8-18-19(9-15)32-12-31-18/h3-10H,11-12H2,1-2H3,(H,24,30)
InChIKey TUFSWZKVVGZALC-UHFFFAOYSA-N
Mol Weight 482.95 g/mol
Molecular Formula C22H19ClN6O3S
Exact Mass 482.092787 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 545IqoKeQWq
Name N-(1,3-Benzodioxol-5-yl)-2-{[4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 482.092787367 u
Formula C22H19ClN6O3S
InChI InChI=1S/C22H19ClN6O3S/c1-13-17(10-28(2)27-13)21-25-26-22(29(21)16-6-3-14(23)4-7-16)33-11-20(30)24-15-5-8-18-19(9-15)32-12-31-18/h3-10H,11-12H2,1-2H3,(H,24,30)
InChIKey TUFSWZKVVGZALC-UHFFFAOYSA-N
Molecular Weight 482.946 g/mol
SMILES N(C(CSC=1N(C(C=2C(=NN(C2)C)C)=NN1)C=1C=CC(=CC1)Cl)=O)C1=CC=2OCOC2C=C1