5-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid

Systemtic Name: 5-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid Openeye Name: 5-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid CAS Name: 5-methyl-2-[[1-oxo-3-(1,2,4-triazol-1-yl)propyl]amino]benzoic acid IUPAC Name: 5-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid Traditional Name: 5-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid Formula: C13H14N4O3 MolecularWeight: 274.27526

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)CCN2C=NC=N2)C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)CCN2C=NC=N2)C(=O)O

InChI

InChI=1S/C13H14N4O3/c1-9-2-3-11(10(6-9)13(19)20)16-12(18)4-5-17-8-14-7-15-17/h2-3,6-8H,4-5H2,1H3,(H,16,18)(H,19,20)