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

Systemtic Name: methyl 2-chloranyl-5-[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 2-chloro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 2-chloro-5-[[1-oxo-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-chloro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 2-chloro-5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C18H16ClN4O3S+ MolecularWeight: 403.86264

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CC(=C1)NC(=O)CSC2=[N+](NC=N2)C3=CC=CC=C3)Cl

Isomeric SMILES

COC(=O)C1=C(C=CC(=C1)NC(=O)CSC2=[N+](NC=N2)C3=CC=CC=C3)Cl

InChI

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