1-[[5-(4-chloranyl-2-nitro-phenyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[5-(4-chloranyl-2-nitro-phenyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-(4-chloro-2-nitro-phenyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[(4-chloro-2-nitrophenyl)thio]-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-(4-chloro-2-nitrophenyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[(4-chloro-2-nitro-phenyl)thio]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C17H20ClN5O3S MolecularWeight: 409.8904

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SC2=C(C=C(C=C2)Cl)[N+](=O)[O-])CN3CCCCCC3=O

Isomeric SMILES

CCN1C(=NN=C1SC2=C(C=C(C=C2)Cl)[N+](=O)[O-])CN3CCCCCC3=O

InChI

InChI=1S/C17H20ClN5O3S/c1-2-22-15(11-21-9-5-3-4-6-16(21)24)19-20-17(22)27-14-8-7-12(18)10-13(14)23(25)26/h7-8,10H,2-6,9,11H2,1H3