2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-nitro-3,4-dihydro-1H-isoquinoline

Systemtic Name: 2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-nitro-3,4-dihydro-1H-isoquinoline Openeye Name: 2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-nitro-3,4-dihydro-1H-isoquinoline CAS Name: 2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]propyl]-7-nitro-3,4-dihydro-1H-isoquinoline IUPAC Name: 2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-7-nitro-3,4-dihydro-1H-isoquinoline Traditional Name: 2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]propyl]-7-nitro-3,4-dihydro-1H-isoquinoline Formula: C21H23N5O2S MolecularWeight: 409.50462

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCCCN2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

Isomeric SMILES

CN1C(=NN=C1SCCCN2CCC3=C(C2)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C21H23N5O2S/c1-24-20(17-6-3-2-4-7-17)22-23-21(24)29-13-5-11-25-12-10-16-8-9-19(26(27)28)14-18(16)15-25/h2-4,6-9,14H,5,10-13,15H2,1H3