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

Systemtic Name: 1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylazepane Openeye Name: 1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylazepane CAS Name: 1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)thio]phenyl]sulfonylazepane IUPAC Name: 1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]sulfonylazepane Traditional Name: 1-[3-nitro-4-[(5-propyl-1H-1,2,4-triazol-3-yl)thio]phenyl]sulfonylazepane Formula: C17H23N5O4S2 MolecularWeight: 425.52562

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=NN1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCCC1=NC(=NN1)SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C17H23N5O4S2/c1-2-7-16-18-17(20-19-16)27-15-9-8-13(12-14(15)22(23)24)28(25,26)21-10-5-3-4-6-11-21/h8-9,12H,2-7,10-11H2,1H3,(H,18,19,20)