2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione Openeye Name: 4-allyl-2-[[4-(o-tolylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-[(2-methylphenyl)methyl]-1-piperazine-1,4-diiumyl]methyl]-4-prop-2-enyl-5-(3-pyridinyl)-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione Traditional Name: 4-allyl-2-[[4-(2-methylbenzyl)piperazine-1,4-diium-1-yl]methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thione Formula: C23H30N6S+2 MolecularWeight: 422.5895

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CN=CC=C4)CC=C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CN=CC=C4)CC=C

InChI

InChI=1S/C23H28N6S/c1-3-11-28-22(20-9-6-10-24-16-20)25-29(23(28)30)18-27-14-12-26(13-15-27)17-21-8-5-4-7-19(21)2/h3-10,16H,1,11-15,17-18H2,2H3/p+2