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

Systemtic Name: 5-(4-methoxyphenyl)-4-propan-2-yl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-isopropyl-5-(4-methoxyphenyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(4-methoxyphenyl)-4-propan-2-yl-2-[[4-(4-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-(4-methoxyphenyl)-4-propan-2-yl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-isopropyl-5-(4-methoxyphenyl)-2-[(4-pyridin-1-ium-4-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:

CC(C)N1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=[NH+]C=C3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)N1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=[NH+]C=C3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H28N6OS/c1-17(2)28-21(18-4-6-20(29-3)7-5-18)24-27(22(28)30)16-25-12-14-26(15-13-25)19-8-10-23-11-9-19/h4-11,17H,12-16H2,1-3H3/p+2