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

Systemtic Name: methyl 4-[[4-[(4-methylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-(p-tolylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-[(4-methylphenyl)methyl]-5-(2-pyrrolidinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-[(4-methylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-(4-methylbenzyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C23H26N4O2S MolecularWeight: 422.54314

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C(=O)OC)C4CCCN4

Isomeric SMILES

CC1=CC=C(C=C1)CN2C(=NN=C2SCC3=CC=C(C=C3)C(=O)OC)C4CCCN4

InChI

InChI=1S/C23H26N4O2S/c1-16-5-7-17(8-6-16)14-27-21(20-4-3-13-24-20)25-26-23(27)30-15-18-9-11-19(12-10-18)22(28)29-2/h5-12,20,24H,3-4,13-15H2,1-2H3