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2-[[4-allyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide

View entire compound with spectra: 2 NMR, and 1 MS (GC)

2-[[4-allyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SpectraBase Compound ID 8hZMLAT68Ge
InChI InChI=1S/C18H16N4O3S2/c1-2-7-22-17(15-4-3-8-26-15)20-21-18(22)27-10-16(23)19-12-5-6-13-14(9-12)25-11-24-13/h2-6,8-9H,1,7,10-11H2,(H,19,23)
InChIKey VCYHLBPHHGEQNC-UHFFFAOYSA-N
Mol Weight 400.47 g/mol
Molecular Formula C18H16N4O3S2
Exact Mass 400.066383 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID XcZS3XUFTF
Name 2-[[4-Allyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.066382736 u
Formula C18H16N4O3S2
InChI InChI=1S/C18H16N4O3S2/c1-2-7-22-17(15-4-3-8-26-15)20-21-18(22)27-10-16(23)19-12-5-6-13-14(9-12)25-11-24-13/h2-6,8-9H,1,7,10-11H2,(H,19,23)
InChIKey VCYHLBPHHGEQNC-UHFFFAOYSA-N
Molecular Weight 400.471 g/mol
SMILES C=1C=C2OCOC2=CC1NC(CSC=1N(C(=NN1)C=1SC=CC1)CC=C)=O