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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=CC=[NH+]5

InChI

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