2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione

Systemtic Name: 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Openeye Name: 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione CAS Name: 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione IUPAC Name: 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Traditional Name: 2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C2C[NH+](CCC2=C1)CN3C(=S)N=C(N3)C4=CC=CC=C4)OCC

Isomeric SMILES

CCOC1=C(C=C2C[NH+](CCC2=C1)CN3C(=S)N=C(N3)C4=CC=CC=C4)OCC

InChI

InChI=1S/C22H26N4O2S/c1-3-27-19-12-17-10-11-25(14-18(17)13-20(19)28-4-2)15-26-22(29)23-21(24-26)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3,(H,23,24,29)/p+1