2-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]cyclohexane-1,3-dione

Systemtic Name: 2-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]cyclohexane-1,3-dione Openeye Name: 2-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]cyclohexane-1,3-dione CAS Name: 2-[(1-benzotriazolylmethylthio)-phenylmethyl]cyclohexane-1,3-dione IUPAC Name: 2-[benzotriazol-1-ylmethylsulfanyl(phenyl)methyl]cyclohexane-1,3-dione Traditional Name: 2-[(benzotriazol-1-ylmethylthio)-phenyl-methyl]cyclohexane-1,3-quinone Formula: C20H19N3O2S MolecularWeight: 365.44876

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)C(C(=O)C1)C(C2=CC=CC=C2)SCN3C4=CC=CC=C4N=N3

Isomeric SMILES

C1CC(=O)C(C(=O)C1)C(C2=CC=CC=C2)SCN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C20H19N3O2S/c24-17-11-6-12-18(25)19(17)20(14-7-2-1-3-8-14)26-13-23-16-10-5-4-9-15(16)21-22-23/h1-5,7-10,19-20H,6,11-13H2