ethyl 2-[4-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[4-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]ethanoate Openeye Name: ethyl 2-[4-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-thioxo-1,2,4-triazol-3-yl]acetate CAS Name: 2-[4-methyl-1-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]acetate Traditional Name: 2-[4-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-thioxo-1,2,4-triazol-3-yl]acetic acid ethyl ester Formula: C17H26N6O2S+2 MolecularWeight: 378.49234

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NN(C(=S)N1C)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CCOC(=O)CC1=NN(C(=S)N1C)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C17H24N6O2S/c1-3-25-16(24)12-15-19-23(17(26)20(15)2)13-21-8-10-22(11-9-21)14-6-4-5-7-18-14/h4-7H,3,8-13H2,1-2H3/p+2