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

Systemtic Name: methyl 4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[[4-phenyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H18N4O2S MolecularWeight: 402.46892

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4

InChI

InChI=1S/C22H18N4O2S/c1-28-21(27)18-9-7-16(8-10-18)15-29-22-25-24-20(17-11-13-23-14-12-17)26(22)19-5-3-2-4-6-19/h2-14H,15H2,1H3