3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole

Systemtic Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole Openeye Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole CAS Name: 3-[(4-butoxy-3-nitrophenyl)methylthio]-5-(4-butoxyphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole Traditional Name: 3-[(4-butoxy-3-nitro-benzyl)thio]-5-(4-butoxyphenyl)-1H-1,2,4-triazole Formula: C23H28N4O4S MolecularWeight: 456.55782

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC(=C(C=C3)OCCCC)[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC(=C(C=C3)OCCCC)[N+](=O)[O-]

InChI

InChI=1S/C23H28N4O4S/c1-3-5-13-30-19-10-8-18(9-11-19)22-24-23(26-25-22)32-16-17-7-12-21(31-14-6-4-2)20(15-17)27(28)29/h7-12,15H,3-6,13-14,16H2,1-2H3,(H,24,25,26)