2-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(4-ethyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(4-ethyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C16H21N6O2S2+ MolecularWeight: 393.50694

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=NN(C1=S)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

CCN1C=NN(C1=S)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C16H20N6O2S2/c1-2-20-12-18-22(16(20)25)13-19-7-9-21(10-8-19)26(23,24)15-6-4-3-5-14(15)11-17/h3-6,12H,2,7-10,13H2,1H3/p+1