methyl 4-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]methyl]benzoate

Systemtic Name: methyl 4-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[1-oxo-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C18H17N5O3S MolecularWeight: 383.42428

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NNC(=N2)C3=CC=NC=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NNC(=N2)C3=CC=NC=C3

InChI

InChI=1S/C18H17N5O3S/c1-26-17(25)14-4-2-12(3-5-14)10-20-15(24)11-27-18-21-16(22-23-18)13-6-8-19-9-7-13/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22,23)