Vitas-M small molecule compound
3-[2-(4-chlorophenyl)-2-oxoethyl]-4-(methylcarbamoyl)-1-{[(E)-(4-methylphenyl)methylidene]amino}-1H-1,2,3-triazol-3-ium-5-olate
Catalog ID
STL439642
SMILES CNC(=O)c1[n+](CC(=O)c2ccc(cc2)Cl)nn(c1[O-])/N=C/c1ccc(cc1)C
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C20H18ClN5O3 MW 411.85 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H18ClN5O3/c1-13-3-5-14(6-4-13)11-23-26-20(29)18(19(28)22-2)25(24-26)12-17(27)15-7-9-16(21)10-8-15/h3-11H,12H2,1-2H3,(H-,22,24,28,29)/b23-11+InChIKey
QHDDGDKKMOCFCD-FOKLQQMPSA-NSynonyms
1(2(4chlorophenyl)2oxoethyl)5(methylcarbamoyl)3((E)(4methylphenyl)methylideneamino)triazol1ium4olate
3(2(4chlorophenyl)2oxoethyl)4(methylcarbamoyl)1(((E)(4methylphenyl)methylidene)amino)1H123triazol3ium5olate
CC1=CC=C(C=C1)C=NN2C(=C((N+)(=N2)CC(=O)C3=CC=C(C=C3)Cl)C(=O)NC)(O)
CNC(=O)c1(n+)(CC(=O)c2ccc(cc2)Cl)nn(c1(O))N=Cc1ccc(cc1)C
InChI=1SC20H18ClN5O3c1133514(6413)11232620(29)18(19(28)222)25(2426)1217(27)157916(21)10815h311H12H212H3(H22242829)b2311+
MFCD09992407
ZINC000033431752
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