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

Systemtic Name: ethyl 1-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]carbonyl]piperidine-3-carboxylate Openeye Name: ethyl 1-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carbonyl]piperidine-3-carboxylate CAS Name: 1-[oxo-[1-phenyl-5-[(2-pyrimidinylthio)methyl]-4-triazolyl]methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carbonyl]piperidine-3-carboxylate Traditional Name: 1-[1-phenyl-5-[(2-pyrimidylthio)methyl]triazole-4-carbonyl]nipecotic acid ethyl ester Formula: C22H24N6O3S MolecularWeight: 452.52936

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2=C(N(N=N2)C3=CC=CC=C3)CSC4=NC=CC=N4

Isomeric SMILES

CCOC(=O)C1CCCN(C1)C(=O)C2=C(N(N=N2)C3=CC=CC=C3)CSC4=NC=CC=N4

InChI

InChI=1S/C22H24N6O3S/c1-2-31-21(30)16-8-6-13-27(14-16)20(29)19-18(15-32-22-23-11-7-12-24-22)28(26-25-19)17-9-4-3-5-10-17/h3-5,7,9-12,16H,2,6,8,13-15H2,1H3