2-[4-[(3-methyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(3-methyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(4-allyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(3-methyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(3-methyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(4-allyl-3-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C18H23N6O2S2+ MolecularWeight: 419.54422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)N1CC=C)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

CC1=NN(C(=S)N1CC=C)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C18H22N6O2S2/c1-3-8-23-15(2)20-24(18(23)27)14-21-9-11-22(12-10-21)28(25,26)17-7-5-4-6-16(17)13-19/h3-7H,1,8-12,14H2,2H3/p+1