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

Systemtic Name: methyl 4-chloranyl-3-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 4-chloro-3-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-chloro-3-[[1-oxo-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-chloro-3-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-chloro-3-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C18H15ClN4O3S MolecularWeight: 402.8547

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H15ClN4O3S/c1-26-17(25)12-7-8-13(19)14(9-12)20-15(24)10-27-18-21-16(22-23-18)11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,24)(H,21,22,23)