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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)CSC2=NNC(=N2)C3=CC=CC=C3OCCCC)[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)CSC2=NNC(=N2)C3=CC=CC=C3OCCCC)[N+](=O)[O-]

InChI

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