2-[[4-[[4-methyl-5-(1-methylpyrrol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]methyl]-7-nitro-3,4-dihydro-1H-isoquinoline

Systemtic Name: 2-[[4-[[4-methyl-5-(1-methylpyrrol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]methyl]-7-nitro-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[[4-[[4-methyl-5-(1-methylpyrrol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]methyl]-7-nitro-3,4-dihydro-1H-isoquinoline CAS Name: 2-[[4-[[[4-methyl-5-(1-methyl-3-pyrrolyl)-1,2,4-triazol-3-yl]thio]methyl]cyclohexyl]methyl]-7-nitro-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[[4-[[4-methyl-5-(1-methylpyrrol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]cyclohexyl]methyl]-7-nitro-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[[4-[[[4-methyl-5-(1-methylpyrrol-3-yl)-1,2,4-triazol-3-yl]thio]methyl]cyclohexyl]methyl]-7-nitro-3,4-dihydro-1H-isoquinoline Formula: C25H32N6O2S MolecularWeight: 480.62558

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC(=C1)C2=NN=C(N2C)SCC3CCC(CC3)CN4CCC5=C(C4)C=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

CN1C=CC(=C1)C2=NN=C(N2C)SCC3CCC(CC3)CN4CCC5=C(C4)C=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C25H32N6O2S/c1-28-11-9-21(15-28)24-26-27-25(29(24)2)34-17-19-5-3-18(4-6-19)14-30-12-10-20-7-8-23(31(32)33)13-22(20)16-30/h7-9,11,13,15,18-19H,3-6,10,12,14,16-17H2,1-2H3