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

Systemtic Name: 1-[4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[[4-ethyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[[4-ethyl-5-(2-methyl-3-furanyl)-1,2,4-triazol-3-yl]thio]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[[4-ethyl-5-(2-methyl-3-furyl)-1,2,4-triazol-3-yl]thio]-3-nitro-phenyl]sulfonylazepane Formula: C21H25N5O5S2 MolecularWeight: 491.5837

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])C4=C(OC=C4)C

Isomeric SMILES

CCN1C(=NN=C1SC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])C4=C(OC=C4)C

InChI

InChI=1S/C21H25N5O5S2/c1-3-25-20(17-10-13-31-15(17)2)22-23-21(25)32-19-9-8-16(14-18(19)26(27)28)33(29,30)24-11-6-4-5-7-12-24/h8-10,13-14H,3-7,11-12H2,1-2H3