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

Systemtic Name: methyl 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 2-[[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-aminophenyl)methyl]-5-butyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 2-[[[4-(4-aminobenzyl)-5-butyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H26N4O2S MolecularWeight: 410.53244

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)N)SCC3=CC=CC=C3C(=O)OC

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)N)SCC3=CC=CC=C3C(=O)OC

InChI

InChI=1S/C22H26N4O2S/c1-3-4-9-20-24-25-22(26(20)14-16-10-12-18(23)13-11-16)29-15-17-7-5-6-8-19(17)21(27)28-2/h5-8,10-13H,3-4,9,14-15,23H2,1-2H3