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2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

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2-{[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SpectraBase Compound ID 5kW24AuBT6L
InChI InChI=1S/C29H30N4O3S/c1-19-5-12-23(13-6-19)33-27(20-7-9-21(10-8-20)29(2,3)4)31-32-28(33)37-18-26(34)30-22-11-14-24-25(17-22)36-16-15-35-24/h5-14,17H,15-16,18H2,1-4H3,(H,30,34)
InChIKey FVHLFHBMBDGWLO-UHFFFAOYSA-N
Mol Weight 514.64 g/mol
Molecular Formula C29H30N4O3S
Exact Mass 514.203862 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IpxY55nY2O3
Name 2-{[5-(4-Tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 514.203862013 u
Formula C29H30N4O3S
InChI InChI=1S/C29H30N4O3S/c1-19-5-12-23(13-6-19)33-27(20-7-9-21(10-8-20)29(2,3)4)31-32-28(33)37-18-26(34)30-22-11-14-24-25(17-22)36-16-15-35-24/h5-14,17H,15-16,18H2,1-4H3,(H,30,34)
InChIKey FVHLFHBMBDGWLO-UHFFFAOYSA-N
Molecular Weight 514.644 g/mol
SMILES N(C(CSC=1N(C(=NN1)C=1C=CC(C(C)(C)C)=CC1)C=1C=CC(=CC1)C)=O)C1=CC=2OCCOC2C=C1