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Ethyl-6-cyano-7-phenyl-1-(4-methylphenyl)-[1,2,4]-triazolo[4,3-a]pyrimidin-5(1H)-one-3-carboxylate
SpectraBase Compound ID J9Tq2KgEapE
InChI InChI=1S/C22H17N5O3/c1-3-30-21(29)19-25-27(16-11-9-14(2)10-12-16)22-24-18(15-7-5-4-6-8-15)17(13-23)20(28)26(19)22/h4-12H,3H2,1-2H3
InChIKey NUWBDMXINNUZFE-UHFFFAOYSA-N
Mol Weight 399.41 g/mol
Molecular Formula C22H17N5O3
Exact Mass 399.133139 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID L5gd0eVZ5MC
Name Ethyl-6-cyano-7-phenyl-1-(4-methylphenyl)-[1,2,4]-triazolo[4,3-a]pyrimidin-5(1H)-one-3-carboxylate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C22H17N5O3
InChI InChI=1S/C22H17N5O3/c1-3-30-21(29)19-25-27(16-11-9-14(2)10-12-16)22-24-18(15-7-5-4-6-8-15)17(13-23)20(28)26(19)22/h4-12H,3H2,1-2H3
InChIKey NUWBDMXINNUZFE-UHFFFAOYSA-N
Literature Reference DOI 10.1002/hc.20311
Molecular Weight 399.410 g/mol
SMILES C12=NC(=C(C(N2C(=NN1c1ccc(cc1)C)C(=O)OCC)=O)C#N)c1ccccc1
SPLASH splash10-004i-0049000000-9a4ee34200721b6ba36b
Source of Spectrum HAC-18-397-5e
Synonyms Ethyl 6-cyano-5-oxo-7-phenyl-1-(p-tolyl)-1,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylate
Wiley ID 1776051