3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole

Systemtic Name: 3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole Openeye Name: 3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole CAS Name: 3-butyl-5-[(3-chlorophenyl)methylthio]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole IUPAC Name: 3-butyl-5-[(3-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole Traditional Name: 3-butyl-5-[(3-chlorobenzyl)thio]-4-(4-nitrobenzyl)-1,2,4-triazole Formula: C20H21ClN4O2S MolecularWeight: 416.92434

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C20H21ClN4O2S/c1-2-3-7-19-22-23-20(28-14-16-5-4-6-17(21)12-16)24(19)13-15-8-10-18(11-9-15)25(26)27/h4-6,8-12H,2-3,7,13-14H2,1H3