Vitas-M small molecule compound
3-[2-(4-chlorophenyl)-2-oxoethyl]-4-(ethoxycarbonyl)-1-{[(E)-(4-methoxyphenyl)methylidene]amino}-1H-1,2,3-triazol-3-ium-5-olate
Catalog ID
STL442182
SMILES CCOC(=O)c1[n+](nn(c1[O-])/N=C/c1ccc(cc1)OC)CC(=O)c1ccc(cc1)Cl
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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 C21H19ClN4O5 MW 442.86 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H19ClN4O5/c1-3-31-21(29)19-20(28)26(23-12-14-4-10-17(30-2)11-5-14)24-25(19)13-18(27)15-6-8-16(22)9-7-15/h4-12H,3,13H2,1-2H3/b23-12+InChIKey
OSDJAJHACUWBRM-FSJBWODESA-NSynonyms
(Z)(3(2(4chlorophenyl)2oxoethyl)1((E)(4methoxyphenyl)methylideneamino)5oxotriazol3ium4ylidene)ethoxymethanolate
3(2(4chlorophenyl)2oxoethyl)4(ethoxycarbonyl)1(((E)(4methoxyphenyl)methylidene)amino)1H123triazol3ium5olate
CCOC(=C1C(=O)N(N=(N+)1CC(=O)C2=CC=C(C=C2)Cl)N=CC3=CC=C(C=C3)OC)(O)
CCOC(=O)c1(n+)(nn(c1(O))N=Cc1ccc(cc1)OC)CC(=O)c1ccc(cc1)Cl
InChI=1SC21H19ClN4O5c133121(29)1920(28)26(23121441017(302)11514)2425(19)1318(27)156816(22)9715h412H313H212H3b2312+
MFCD09992867
ZINC000033436122
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