Vitas-M small molecule compound
3-[2-(4-bromophenyl)-2-oxoethyl]-4-(ethoxycarbonyl)-1-{[(E)-(3-fluorophenyl)methylidene]amino}-1H-1,2,3-triazol-3-ium-5-olate
Catalog ID
STL442188
SMILES CCOC(=O)c1[n+](nn(c1[O-])/N=C/c1cccc(c1)F)CC(=O)c1ccc(cc1)Br
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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 C20H16BrFN4O4 MW 475.27 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H16BrFN4O4/c1-2-30-20(29)18-19(28)26(23-11-13-4-3-5-16(22)10-13)24-25(18)12-17(27)14-6-8-15(21)9-7-14/h3-11H,2,12H2,1H3/b23-11+InChIKey
ANZKYJXFHQKTED-FOKLQQMPSA-NSynonyms
(Z)(3(2(4bromophenyl)2oxoethyl)1((E)(3fluorophenyl)methylideneamino)5oxotriazol3ium4ylidene)ethoxymethanolate
3(2(4bromophenyl)2oxoethyl)4(ethoxycarbonyl)1(((E)(3fluorophenyl)methylidene)amino)1H123triazol3ium5olate
CCOC(=C1C(=O)N(N=(N+)1CC(=O)C2=CC=C(C=C2)Br)N=CC3=CC(=CC=C3)F)(O)
CCOC(=O)c1(n+)(nn(c1(O))N=Cc1cccc(c1)F)CC(=O)c1ccc(cc1)Br
InChI=1SC20H16BrFN4O4c123020(29)1819(28)26(23111343516(22)1013)2425(18)1217(27)146815(21)9714h311H212H21H3b2311+
MFCD09992873
ZINC000033436128
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