3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid

C13H12N4O3 — CID 705418

IUPAC3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid
SMILESCn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12
InChIInChI=1S/C13H12N4O3/c1-16-9-4-2-3-5-10(9)17-13(16)14-12(20)8(15-17)6-7-11(18)19/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyWQMATHDFKQFLNF-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.60
Rot. Bonds3

About 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid

3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid (PubChem CID 705418) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid
PubChem CID705418
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid
SMILESCn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12
InChIInChI=1S/C13H12N4O3/c1-16-9-4-2-3-5-10(9)17-13(16)14-12(20)8(15-17)6-7-11(18)19/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyWQMATHDFKQFLNF-UHFFFAOYSA-N
XLogP0.60
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid (CID 705418) is 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid is Cn1c2ccccc2n2nc(CCC(=O)O)c(=O)nc12.
What is the InChIKey of 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid?
The InChIKey is WQMATHDFKQFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-16-9-4-2-3-5-10(9)17-13(16)14-12(20)8(15-17)6-7-11(18)19/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid?
3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid has a molecular weight of 272.26 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-3-oxo-[1,2,4]triazino[2,3-a]benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 705418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).