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N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
SpectraBase Compound ID 1aHUfsJ5CaM
InChI InChI=1S/C23H19N5O3S/c29-21(25-12-16-8-9-19-20(11-16)31-15-30-19)14-32-23-27-26-22(17-5-4-10-24-13-17)28(23)18-6-2-1-3-7-18/h1-11,13H,12,14-15H2,(H,25,29)
InChIKey CWHNAWOFOCNJCS-UHFFFAOYSA-N
Mol Weight 445.5 g/mol
Molecular Formula C23H19N5O3S
Exact Mass 445.120861 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3SYslu9mJON
Name N-(1,3-Benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(3-pyridinyl)-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 445.120860663 u
Formula C23H19N5O3S
InChI InChI=1S/C23H19N5O3S/c29-21(25-12-16-8-9-19-20(11-16)31-15-30-19)14-32-23-27-26-22(17-5-4-10-24-13-17)28(23)18-6-2-1-3-7-18/h1-11,13H,12,14-15H2,(H,25,29)
InChIKey CWHNAWOFOCNJCS-UHFFFAOYSA-N
Molecular Weight 445.497 g/mol
SMILES N(C(CSC=1N(C(=NN1)C1=CN=CC=C1)C=1C=CC=CC1)=O)CC1=CC=2OCOC2C=C1