ethyl 1-[[3-(3-chloranyl-1-benzothiophen-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[[3-(3-chloranyl-1-benzothiophen-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[3-(3-chlorobenzothiophen-2-yl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[3-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[3-(3-chlorobenzothiophen-2-yl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C25H26ClN4O2S2+ MolecularWeight: 514.08254

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=C(C4=CC=CC=C4S3)Cl)C5=CC=CC=C5

InChI

InChI=1S/C25H25ClN4O2S2/c1-2-32-24(31)17-12-14-28(15-13-17)16-29-25(33)30(18-8-4-3-5-9-18)23(27-29)22-21(26)19-10-6-7-11-20(19)34-22/h3-11,17H,2,12-16H2,1H3/p+1