ethyl 6-[4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-[[4-methyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Traditional Name: 6-[4-[[4-methyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]nicotinic acid ethyl ester Formula: C21H26N7O2S+ MolecularWeight: 440.54184

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=NC=C4)C

InChI

InChI=1S/C21H25N7O2S/c1-3-30-20(29)17-4-5-18(23-14-17)27-12-10-26(11-13-27)15-28-21(31)25(2)19(24-28)16-6-8-22-9-7-16/h4-9,14H,3,10-13,15H2,1-2H3/p+1