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

Systemtic Name: 2-[4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-2-nitro-phenyl]carbonylcyclohexane-1,3-dione Openeye Name: 2-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitro-benzoyl]cyclohexane-1,3-dione CAS Name: 2-[[4-[[(1-methyl-5-tetrazolyl)thio]methyl]-2-nitrophenyl]-oxomethyl]cyclohexane-1,3-dione IUPAC Name: 2-[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-nitrobenzoyl]cyclohexane-1,3-dione Traditional Name: 2-[4-[[(1-methyltetrazol-5-yl)thio]methyl]-2-nitro-benzoyl]cyclohexane-1,3-quinone Formula: C16H15N5O5S MolecularWeight: 389.3858

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=N1)SCC2=CC(=C(C=C2)C(=O)C3C(=O)CCCC3=O)[N+](=O)[O-]

Isomeric SMILES

CN1C(=NN=N1)SCC2=CC(=C(C=C2)C(=O)C3C(=O)CCCC3=O)[N+](=O)[O-]

InChI

InChI=1S/C16H15N5O5S/c1-20-16(17-18-19-20)27-8-9-5-6-10(11(7-9)21(25)26)15(24)14-12(22)3-2-4-13(14)23/h5-7,14H,2-4,8H2,1H3