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

Systemtic Name: ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-isopropyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[[4-isopropyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]nipecotic acid ethyl ester Formula: C21H30N4O3S MolecularWeight: 418.5529

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N4O3S/c1-5-28-20(26)17-7-6-12-23(13-17)14-24-21(29)25(15(2)3)19(22-24)16-8-10-18(27-4)11-9-16/h8-11,15,17H,5-7,12-14H2,1-4H3/t17-/m0/s1