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

Systemtic Name: methyl 3-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 3-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 3-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN(C(=N2)C3CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN(C(=N2)C3CC3)C4=CC=CC=C4

InChI

InChI=1S/C21H20N4O3S/c1-28-20(27)15-6-5-7-16(12-15)22-18(26)13-29-21-23-19(14-10-11-14)25(24-21)17-8-3-2-4-9-17/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)