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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23N5O4S2/c1-12(2)16-18-17(20-19-16)27-15-8-7-13(11-14(15)22(23)24)28(25,26)21-9-5-3-4-6-10-21/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,19,20)