2-[4-bromanyl-2-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]phenyl]carbonylcyclohexane-1,3-dione

Systemtic Name: 2-[4-bromanyl-2-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]phenyl]carbonylcyclohexane-1,3-dione Openeye Name: 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]cyclohexane-1,3-dione CAS Name: 2-[[4-bromo-2-[[(1-cyclopropyl-5-tetrazolyl)thio]methyl]phenyl]-oxomethyl]cyclohexane-1,3-dione IUPAC Name: 2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]cyclohexane-1,3-dione Traditional Name: 2-[4-bromo-2-[[(1-cyclopropyltetrazol-5-yl)thio]methyl]benzoyl]cyclohexane-1,3-quinone Formula: C18H17BrN4O3S MolecularWeight: 449.32158

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)Br)CSC3=NN=NN3C4CC4

Isomeric SMILES

C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)Br)CSC3=NN=NN3C4CC4

InChI

InChI=1S/C18H17BrN4O3S/c19-11-4-7-13(17(26)16-14(24)2-1-3-15(16)25)10(8-11)9-27-18-20-21-22-23(18)12-5-6-12/h4,7-8,12,16H,1-3,5-6,9H2