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

Systemtic Name: 1-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]-3-nitro-phenyl]sulfonylazepane Formula: C23H25N5O4S2 MolecularWeight: 499.6057

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NN=C(N3C4=CC=CC=C4)C5CC5)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NN=C(N3C4=CC=CC=C4)C5CC5)[N+](=O)[O-]

InChI

InChI=1S/C23H25N5O4S2/c29-28(30)20-16-19(34(31,32)26-14-6-1-2-7-15-26)12-13-21(20)33-23-25-24-22(17-10-11-17)27(23)18-8-4-3-5-9-18/h3-5,8-9,12-13,16-17H,1-2,6-7,10-11,14-15H2