2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[4-methyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C21H25N6OS+ MolecularWeight: 409.5278

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C4=CC=NC=C4

Isomeric SMILES

CN1C(=NN=C1SCC(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)C4=CC=NC=C4

InChI

InChI=1S/C21H24N6OS/c1-25-20(18-7-9-22-10-8-18)23-24-21(25)29-16-19(28)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3/p+1