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

Systemtic Name: 4-(2-methoxyethyl)-5-(3-methylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-(2-methoxyethyl)-5-(m-tolyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-(2-methoxyethyl)-5-(3-methylphenyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-(2-methoxyethyl)-5-(3-methylphenyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-(2-methoxyethyl)-5-(m-tolyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C22H30N6OS+2 MolecularWeight: 426.5782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NN(C(=S)N2CCOC)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CC=CC(=C1)C2=NN(C(=S)N2CCOC)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H28N6OS/c1-18-6-5-7-19(16-18)21-24-28(22(30)27(21)14-15-29-2)17-25-10-12-26(13-11-25)20-8-3-4-9-23-20/h3-9,16H,10-15,17H2,1-2H3/p+2