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

Systemtic Name: 5-(4-methoxyphenyl)-4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-allyl-5-(4-methoxyphenyl)-2-[(4-pyrimidin-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-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-(4-methoxyphenyl)-4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-allyl-5-(4-methoxyphenyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C21H26N7OS+ MolecularWeight: 424.54244

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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=NC=CC=N4

Isomeric SMILES

COC1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H25N7OS/c1-3-11-27-19(17-5-7-18(29-2)8-6-17)24-28(21(27)30)16-25-12-14-26(15-13-25)20-22-9-4-10-23-20/h3-10H,1,11-16H2,2H3/p+1