1-[4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane

Systemtic Name: 1-[4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)thio]-3-nitro-phenyl]sulfonylazepane Formula: C18H25N5O4S2 MolecularWeight: 439.5522

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC(=NN1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=NC(=NN1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C18H25N5O4S2/c1-18(2,3)16-19-17(21-20-16)28-15-9-8-13(12-14(15)23(24)25)29(26,27)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,19,20,21)