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

Systemtic Name: methyl 3-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[5-butyl-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H24N4O4S MolecularWeight: 440.51536

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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)C(=O)OC

Isomeric SMILES

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

InChI

InChI=1S/C22H24N4O4S/c1-3-4-8-20-23-24-22(25(20)14-16-9-11-19(12-10-16)26(28)29)31-15-17-6-5-7-18(13-17)21(27)30-2/h5-7,9-13H,3-4,8,14-15H2,1-2H3