1-[4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonylazepane

Systemtic Name: 1-[4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[[5-methyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]-3-nitro-phenyl]sulfonylazepane Formula: C22H25N5O4S2 MolecularWeight: 487.595

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN=C2SC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN=C2SC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-])C

InChI

InChI=1S/C22H25N5O4S2/c1-16-9-5-6-10-19(16)26-17(2)23-24-22(26)32-21-12-11-18(15-20(21)27(28)29)33(30,31)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3