3-methyl-4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 3-methyl-4-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-benzoic acid CAS Name: 3-methyl-4-[[1-oxo-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(4-allyl-5-phenyl-1,2,4-triazol-3-yl)thio]acetyl]amino]-3-methyl-benzoic acid Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3

InChI

InChI=1S/C21H20N4O3S/c1-3-11-25-19(15-7-5-4-6-8-15)23-24-21(25)29-13-18(26)22-17-10-9-16(20(27)28)12-14(17)2/h3-10,12H,1,11,13H2,2H3,(H,22,26)(H,27,28)