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

Systemtic Name: 5-methyl-4-(phenylmethyl)-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-benzyl-5-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-methyl-4-(phenylmethyl)-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-benzyl-5-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-benzyl-5-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C20H26N6S+2 MolecularWeight: 382.52564

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C20H24N6S/c1-17-22-26(20(27)25(17)15-18-7-3-2-4-8-18)16-23-11-13-24(14-12-23)19-9-5-6-10-21-19/h2-10H,11-16H2,1H3/p+2