methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate

Systemtic Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate Openeye Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate CAS Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]butanoic acid methyl ester IUPAC Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanoate Traditional Name: 2-[[5-butyl-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]butyric acid methyl ester Formula: C18H24N4O4S MolecularWeight: 392.47256

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SC(CC)C(=O)OC

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SC(CC)C(=O)OC

InChI

InChI=1S/C18H24N4O4S/c1-4-6-7-16-19-20-18(27-15(5-2)17(23)26-3)21(16)12-13-8-10-14(11-9-13)22(24)25/h8-11,15H,4-7,12H2,1-3H3