methyl 2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: methyl 2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: methyl 2-[[5-(4-ethylphenyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester IUPAC Name: methyl 2-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-[[5-(4-ethylphenyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester Formula: C22H24N4O2S MolecularWeight: 408.51656

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)CN3CC4=CC=CC=C4CC3C(=O)OC

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)CN3CC4=CC=CC=C4CC3C(=O)OC

InChI

InChI=1S/C22H24N4O2S/c1-3-15-8-10-16(11-9-15)20-23-22(29)26(24-20)14-25-13-18-7-5-4-6-17(18)12-19(25)21(27)28-2/h4-11,19H,3,12-14H2,1-2H3,(H,23,24,29)