2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-5,5-dimethyl-cyclohexane-1,3-dione

Systemtic Name: 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-5,5-dimethyl-cyclohexane-1,3-dione Openeye Name: 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-5,5-dimethyl-cyclohexane-1,3-dione CAS Name: 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)thio]-5,5-dimethylcyclohexane-1,3-dione IUPAC Name: 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-5,5-dimethylcyclohexane-1,3-dione Traditional Name: 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)thio]-5,5-dimethyl-cyclohexane-1,3-quinone Formula: C23H21N3O2S MolecularWeight: 403.49674

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(C(=O)C1)SC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4)C

Isomeric SMILES

CC1(CC(=O)C(C(=O)C1)SC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4)C

InChI

InChI=1S/C23H21N3O2S/c1-23(2)13-17(27)21(18(28)14-23)29-22-24-19(15-9-5-3-6-10-15)20(25-26-22)16-11-7-4-8-12-16/h3-12,21H,13-14H2,1-2H3