methyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate

Systemtic Name: methyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate Openeye Name: methyl 1-[[4-phenyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate CAS Name: 1-[[4-phenyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-4-carboxylate Traditional Name: 1-[[4-phenyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]isonipecotic acid methyl ester Formula: C21H23N5O2S MolecularWeight: 409.50462

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H23N5O2S/c1-28-20(27)16-9-12-24(13-10-16)15-25-21(29)26(18-7-3-2-4-8-18)19(23-25)17-6-5-11-22-14-17/h2-8,11,14,16H,9-10,12-13,15H2,1H3