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

Systemtic Name: ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-allyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[[4-allyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]nipecotic acid ethyl ester Formula: C21H28N4O3S MolecularWeight: 416.53702

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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)CC=C

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O3S/c1-4-12-24-19(16-8-10-18(27-3)11-9-16)22-25(21(24)29)15-23-13-6-7-17(14-23)20(26)28-5-2/h4,8-11,17H,1,5-7,12-15H2,2-3H3/t17-/m0/s1