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

Systemtic Name: ethyl (3S)-1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-phenyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[4-phenyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[[4-phenyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]nipecotic acid ethyl ester Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H25N5O2S/c1-2-29-21(28)18-9-7-13-25(15-18)16-26-22(30)27(19-10-4-3-5-11-19)20(24-26)17-8-6-12-23-14-17/h3-6,8,10-12,14,18H,2,7,9,13,15-16H2,1H3/t18-/m0/s1