4-(2-methylphenyl)-5-pyridin-4-yl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Systemtic Name: 4-(2-methylphenyl)-5-pyridin-4-yl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-(o-tolyl)-5-(4-pyridyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-(2-methylphenyl)-5-pyridin-4-yl-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-(2-methylphenyl)-5-pyridin-4-yl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-(o-tolyl)-5-(4-pyridyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C23H25N8S+ MolecularWeight: 445.5632

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=NC=CC=N4)C5=CC=NC=C5

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=NC=CC=N4)C5=CC=NC=C5

InChI

InChI=1S/C23H24N8S/c1-18-5-2-3-6-20(18)31-21(19-7-11-24-12-8-19)27-30(23(31)32)17-28-13-15-29(16-14-28)22-25-9-4-10-26-22/h2-12H,13-17H2,1H3/p+1