2-[[5-(5-bromanyl-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone

Systemtic Name: 2-[[5-(5-bromanyl-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone Openeye Name: 2-[[4-allyl-5-(5-bromobenzofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone CAS Name: 2-[[5-(5-bromo-2-benzofuranyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(4-methyl-1-piperazin-4-iumyl)ethanone IUPAC Name: 2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-4-ium-1-yl)ethanone Traditional Name: 2-[[4-allyl-5-(5-bromobenzofuran-2-yl)-1,2,4-triazol-3-yl]thio]-1-(4-methylpiperazin-4-ium-1-yl)ethanone Formula: C20H23BrN5O2S+ MolecularWeight: 477.39792

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C(=O)CSC2=NN=C(N2CC=C)C3=CC4=C(O3)C=CC(=C4)Br

Isomeric SMILES

C[NH+]1CCN(CC1)C(=O)CSC2=NN=C(N2CC=C)C3=CC4=C(O3)C=CC(=C4)Br

InChI

InChI=1S/C20H22BrN5O2S/c1-3-6-26-19(17-12-14-11-15(21)4-5-16(14)28-17)22-23-20(26)29-13-18(27)25-9-7-24(2)8-10-25/h3-5,11-12H,1,6-10,13H2,2H3/p+1