methyl 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-(2,6-diethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C26H26N4O2S MolecularWeight: 458.57524

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)OC)C4=CN=CC=C4

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)OC)C4=CN=CC=C4

InChI

InChI=1S/C26H26N4O2S/c1-4-19-8-6-9-20(5-2)23(19)30-24(22-10-7-15-27-16-22)28-29-26(30)33-17-18-11-13-21(14-12-18)25(31)32-3/h6-16H,4-5,17H2,1-3H3