5-bromanyl-2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 5-bromanyl-2-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 5-bromo-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 5-bromo-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 5-bromo-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 5-bromo-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C16H17BrN4O3S MolecularWeight: 425.30018

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O)C3CC3

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)Br)C(=O)O)C3CC3

InChI

InChI=1S/C16H17BrN4O3S/c1-2-21-14(9-3-4-9)19-20-16(21)25-8-13(22)18-12-6-5-10(17)7-11(12)15(23)24/h5-7,9H,2-4,8H2,1H3,(H,18,22)(H,23,24)