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

Systemtic Name: 1-[4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[(5-benzyl-4-methyl-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:

CN1C(=NN=C1SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])CC4=CC=CC=C4

Isomeric SMILES

CN1C(=NN=C1SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])CC4=CC=CC=C4

InChI

InChI=1S/C22H25N5O4S2/c1-25-21(15-17-9-5-4-6-10-17)23-24-22(25)32-20-12-11-18(16-19(20)27(28)29)33(30,31)26-13-7-2-3-8-14-26/h4-6,9-12,16H,2-3,7-8,13-15H2,1H3