4-(3-methylbutyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole

Systemtic Name: 4-(3-methylbutyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole Openeye Name: 4-isopentyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole CAS Name: 4-(3-methylbutyl)-3-[(4-nitrophenyl)methylthio]-5-(phenoxymethyl)-1,2,4-triazole IUPAC Name: 4-(3-methylbutyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole Traditional Name: 4-isoamyl-3-[(4-nitrobenzyl)thio]-5-(phenoxymethyl)-1,2,4-triazole Formula: C21H24N4O3S MolecularWeight: 412.50526

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])COC3=CC=CC=C3

Isomeric SMILES

CC(C)CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])COC3=CC=CC=C3

InChI

InChI=1S/C21H24N4O3S/c1-16(2)12-13-24-20(14-28-19-6-4-3-5-7-19)22-23-21(24)29-15-17-8-10-18(11-9-17)25(26)27/h3-11,16H,12-15H2,1-2H3