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2-Amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide

View entire compound with spectra: 1 MS (GC)

2-Amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide
SpectraBase Compound ID Gz1O9j6qg9W
InChI InChI=1S/C20H20ClN5O.BrH/c1-13-11-17(14-5-3-2-4-6-14)26-20(23-13)25(19(22)24-26)12-18(27)15-7-9-16(21)10-8-15;/h2-10,13,17H,11-12H2,1H3,(H2,22,24);1H
InChIKey QKKCIKSKNWJOIL-UHFFFAOYSA-N
Mol Weight 462.78 g/mol
Molecular Formula C20H21BrClN5O
Exact Mass 461.061801 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Aamgij1aOiO
Name 2-Amino-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide
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Formula C20H21BrClN5O
InChI InChI=1S/C20H20ClN5O.BrH/c1-13-11-17(14-5-3-2-4-6-14)26-20(23-13)25(19(22)24-26)12-18(27)15-7-9-16(21)10-8-15;/h2-10,13,17H,11-12H2,1H3,(H2,22,24);1H
InChIKey QKKCIKSKNWJOIL-UHFFFAOYSA-N
Literature Reference DOI 10.1016/j.tet.2015.06.059
Molecular Weight 462.779 g/mol
SMILES [Br-].N1C(CC([n+]2nc([n](c12)CC(=O)c1ccc(cc1)Cl)N)c1ccccc1)C
SPLASH splash10-0fac-6900000000-3407ed5483dc4de4c904
Source of Spectrum Victor M. Chernyshev, et al. Tetrahedron, 10.1016/j.tet.2015.06.059
Synonyms 2-Amino-3-(2-(4-chlorophenyl)-2-oxoethyl)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium bromide
Wiley ID 1815288