5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-8-nitro-isoquinoline

Systemtic Name: 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-8-nitro-isoquinoline Openeye Name: 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-8-nitro-isoquinoline CAS Name: 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-8-nitroisoquinoline IUPAC Name: 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-8-nitroisoquinoline Traditional Name: 5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-8-nitro-isoquinoline Formula: C25H19N5O2S MolecularWeight: 453.51566

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=NN=C2SC3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-])C5=CC=CC=C5)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=NN=C2SC3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-])C5=CC=CC=C5)C

InChI

InChI=1S/C25H19N5O2S/c1-16-8-9-19(14-17(16)2)29-24(18-6-4-3-5-7-18)27-28-25(29)33-23-11-10-22(30(31)32)21-15-26-13-12-20(21)23/h3-15H,1-2H3