Vitas-M small molecule compound
3-{[(4-bromophenyl)amino]methyl}-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
Catalog ID
STL265574
SMILES COc1ccc(cc1)C(=O)C[n+]1nc(n2c1CCCCC2)CNc1ccc(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 C23H26BrN4O2 MW 470.39 g/mol Purity >90% as per NMR
InChI
InChI=1S/C23H26BrN4O2/c1-30-20-12-6-17(7-13-20)21(29)16-28-23-5-3-2-4-14-27(23)22(26-28)15-25-19-10-8-18(24)9-11-19/h6-13,25H,2-5,14-16H2,1H3/q+1InChIKey
CLOKSKXKKMRHCM-UHFFFAOYSA-NSynonyms
2(3((4bromoanilino)methyl)6789tetrahydro5H(124)triazolo(43a)azepin4ium1yl)1(4methoxyphenyl)ethanone
3(((4bromophenyl)amino)methyl)1(2(4methoxyphenyl)2oxoethyl)6789tetrahydro5H(124)triazolo(43a)azepin1ium
COC1=CC=C(C=C1)C(=O)CN2C3=(N+)(CCCCC3)C(=N2)CNC4=CC=C(C=C4)Br
COc1ccc(cc1)C(=O)C(n+)1nc(n2c1CCCCC2)CNc1ccc(cc1)Br
InChI=1SC23H26BrN4O2c1302012617(71320)21(29)16282353241427(23)22(2628)15251910818(24)91119h61325H251416H21H3q+1
MFCD03154373
ZINC000012584738
ZINC12584738
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