ethyl 2-[4-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]ethanoate

Systemtic Name: ethyl 2-[4-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]ethanoate Openeye Name: ethyl 2-[4-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thioxo-1,2,4-triazol-3-yl]acetate CAS Name: 2-[4-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]acetate Traditional Name: 2-[4-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-thioxo-1,2,4-triazol-3-yl]acetic acid ethyl ester Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=NN(C(=S)N1C2CCCC2)CN3CCC4=CC=CC=C4C3

Isomeric SMILES

CCOC(=O)CC1=NN(C(=S)N1C2CCCC2)CN3CCC4=CC=CC=C4C3

InChI

InChI=1S/C21H28N4O2S/c1-2-27-20(26)13-19-22-24(21(28)25(19)18-9-5-6-10-18)15-23-12-11-16-7-3-4-8-17(16)14-23/h3-4,7-8,18H,2,5-6,9-15H2,1H3