4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[(5-isopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 4-[[1-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid IUPAC Name: 4-[[2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[(5-isopropyl-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C14H16N4O3S MolecularWeight: 320.36684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=NN1)SCC(=O)NC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC(C)C1=NC(=NN1)SCC(=O)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H16N4O3S/c1-8(2)12-16-14(18-17-12)22-7-11(19)15-10-5-3-9(4-6-10)13(20)21/h3-6,8H,7H2,1-2H3,(H,15,19)(H,20,21)(H,16,17,18)