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

Systemtic Name: 5-cyclopropyl-4-(phenylmethyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-benzyl-5-cyclopropyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-cyclopropyl-4-(phenylmethyl)-2-[[4-(4-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-benzyl-5-cyclopropyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-benzyl-5-cyclopropyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C22H28N6S+2 MolecularWeight: 408.56292

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=[NH+]C=C5

Isomeric SMILES

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=[NH+]C=C5

InChI

InChI=1S/C22H26N6S/c29-22-27(16-18-4-2-1-3-5-18)21(19-6-7-19)24-28(22)17-25-12-14-26(15-13-25)20-8-10-23-11-9-20/h1-5,8-11,19H,6-7,12-17H2/p+2