methyl 1-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]carbonyl]piperidine-4-carboxylate

Systemtic Name: methyl 1-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]carbonyl]piperidine-4-carboxylate Openeye Name: methyl 1-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carbonyl]piperidine-4-carboxylate CAS Name: 1-[oxo-[1-phenyl-5-[(2-pyrimidinylthio)methyl]-4-triazolyl]methyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carbonyl]piperidine-4-carboxylate Traditional Name: 1-[1-phenyl-5-[(2-pyrimidylthio)methyl]triazole-4-carbonyl]isonipecotic acid methyl ester Formula: C21H22N6O3S MolecularWeight: 438.50278

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCN(CC1)C(=O)C2=C(N(N=N2)C3=CC=CC=C3)CSC4=NC=CC=N4

Isomeric SMILES

COC(=O)C1CCN(CC1)C(=O)C2=C(N(N=N2)C3=CC=CC=C3)CSC4=NC=CC=N4

InChI

InChI=1S/C21H22N6O3S/c1-30-20(29)15-8-12-26(13-9-15)19(28)18-17(14-31-21-22-10-5-11-23-21)27(25-24-18)16-6-3-2-4-7-16/h2-7,10-11,15H,8-9,12-14H2,1H3