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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1CCN(CC1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N5O2S/c1-29-21(28)19-9-13-25(14-10-19)16-27-22(30)26(15-17-5-3-2-4-6-17)20(24-27)18-7-11-23-12-8-18/h2-8,11-12,19H,9-10,13-16H2,1H3