5-(4-methoxyphenyl)-4-prop-2-enyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Systemtic Name: 5-(4-methoxyphenyl)-4-prop-2-enyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-allyl-5-(4-methoxyphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(4-methoxyphenyl)-4-prop-2-enyl-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-(4-methoxyphenyl)-4-prop-2-enyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-allyl-5-(4-methoxyphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C22H28N6OS+2 MolecularWeight: 424.56232

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H26N6OS/c1-3-12-27-21(18-7-9-19(29-2)10-8-18)24-28(22(27)30)17-25-13-15-26(16-14-25)20-6-4-5-11-23-20/h3-11H,1,12-17H2,2H3/p+2