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

Systemtic Name: 4-ethyl-5-(phenylmethyl)-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 5-benzyl-4-ethyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-ethyl-5-(phenylmethyl)-2-[[4-(4-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-benzyl-4-ethyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 5-benzyl-4-ethyl-2-[(4-pyridin-1-ium-4-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C21H28N6S+2 MolecularWeight: 396.55222

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=[NH+]C=C3)CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=[NH+]C=C3)CC4=CC=CC=C4

InChI

InChI=1S/C21H26N6S/c1-2-26-20(16-18-6-4-3-5-7-18)23-27(21(26)28)17-24-12-14-25(15-13-24)19-8-10-22-11-9-19/h3-11H,2,12-17H2,1H3/p+2