4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)butanoylamino]benzoic acid

Systemtic Name: 4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)butanoylamino]benzoic acid Openeye Name: 4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)butanoylamino]benzoic acid CAS Name: 4-[[1-oxo-2-(1H-1,2,4-triazol-5-ylthio)butyl]amino]benzoic acid IUPAC Name: 4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)butanoylamino]benzoic acid Traditional Name: 4-[2-(1H-1,2,4-triazol-5-ylthio)butanoylamino]benzoic acid Formula: C13H14N4O3S MolecularWeight: 306.34026

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NC=NN2

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NC=NN2

InChI

InChI=1S/C13H14N4O3S/c1-2-10(21-13-14-7-15-17-13)11(18)16-9-5-3-8(4-6-9)12(19)20/h3-7,10H,2H2,1H3,(H,16,18)(H,19,20)(H,14,15,17)