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

Systemtic Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)thio]-3-nitro-phenyl]sulfonylazepane Formula: C17H21N5O4S2 MolecularWeight: 423.50974

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NNC(=N3)C4CC4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NNC(=N3)C4CC4)[N+](=O)[O-]

InChI

InChI=1S/C17H21N5O4S2/c23-22(24)14-11-13(28(25,26)21-9-3-1-2-4-10-21)7-8-15(14)27-17-18-16(19-20-17)12-5-6-12/h7-8,11-12H,1-6,9-10H2,(H,18,19,20)