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

Systemtic Name: ethyl 6-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-[[5-(2-thienyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Traditional Name: 6-[4-[[5-(2-thienyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]nicotinic acid ethyl ester Formula: C19H23N6O2S2+ MolecularWeight: 431.55492

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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=CS4

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)CN3C(=S)N=C(N3)C4=CC=CS4

InChI

InChI=1S/C19H22N6O2S2/c1-2-27-18(26)14-5-6-16(20-12-14)24-9-7-23(8-10-24)13-25-19(28)21-17(22-25)15-4-3-11-29-15/h3-6,11-12H,2,7-10,13H2,1H3,(H,21,22,28)/p+1