2-[(E)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline

Systemtic Name: 2-[(E)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[(E)-4-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline CAS Name: 2-[(E)-4-[[4-methyl-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]but-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[(E)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]but-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[(E)-4-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]but-2-enyl]-7-nitro-3,4-dihydro-1H-isoquinoline Formula: C21H22N6O2S MolecularWeight: 422.50338

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC=CCN2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])C4=CN=CC=C4

Isomeric SMILES

CN1C(=NN=C1SC/C=C/CN2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])C4=CN=CC=C4

InChI

InChI=1S/C21H22N6O2S/c1-25-20(17-5-4-9-22-14-17)23-24-21(25)30-12-3-2-10-26-11-8-16-6-7-19(27(28)29)13-18(16)15-26/h2-7,9,13-14H,8,10-12,15H2,1H3/b3-2+