3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid

C10H12N4O2 — CID 62943919

IUPAC3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
SMILESCC(CC(=O)O)Cc1nnc2ncccn12
InChIInChI=1S/C10H12N4O2/c1-7(6-9(15)16)5-8-12-13-10-11-3-2-4-14(8)10/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyXDGPLKFCURHUEQ-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.78
Rot. Bonds4

About 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid

3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid (PubChem CID 62943919) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
PubChem CID62943919
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
SMILESCC(CC(=O)O)Cc1nnc2ncccn12
InChIInChI=1S/C10H12N4O2/c1-7(6-9(15)16)5-8-12-13-10-11-3-2-4-14(8)10/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyXDGPLKFCURHUEQ-UHFFFAOYSA-N
XLogP0.78
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The IUPAC name of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid (CID 62943919) is 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid is CC(CC(=O)O)Cc1nnc2ncccn12.
What is the InChIKey of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The InChIKey is XDGPLKFCURHUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-7(6-9(15)16)5-8-12-13-10-11-3-2-4-14(8)10/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid has a molecular weight of 220.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 62943919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).