5,5-dimethyl-2-[(5-pentadecyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1,3-dione

Systemtic Name: 5,5-dimethyl-2-[(5-pentadecyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1,3-dione Openeye Name: 5,5-dimethyl-2-[(5-pentadecyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1,3-dione CAS Name: 5,5-dimethyl-2-[(5-pentadecyl-1H-1,2,4-triazol-3-yl)thio]cyclohexane-1,3-dione IUPAC Name: 5,5-dimethyl-2-[(5-pentadecyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1,3-dione Traditional Name: 5,5-dimethyl-2-[(5-pentadecyl-1H-1,2,4-triazol-3-yl)thio]cyclohexane-1,3-quinone Formula: C25H43N3O2S MolecularWeight: 449.69282

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC1=NC(=NN1)SC2C(=O)CC(CC2=O)(C)C

Isomeric SMILES

CCCCCCCCCCCCCCCC1=NC(=NN1)SC2C(=O)CC(CC2=O)(C)C

InChI

InChI=1S/C25H43N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24(28-27-22)31-23-20(29)18-25(2,3)19-21(23)30/h23H,4-19H2,1-3H3,(H,26,27,28)