2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid

C12H16N4O2 — CID 62875182

IUPAC2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
SMILESCCC(CC)(Cc1nnc2ncccn12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-3-12(4-2,10(17)18)8-9-14-15-11-13-6-5-7-16(9)11/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyICQQJGHYCGWGPE-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.56
Rot. Bonds5

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

2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid (PubChem CID 62875182) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
PubChem CID62875182
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
SMILESCCC(CC)(Cc1nnc2ncccn12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-3-12(4-2,10(17)18)8-9-14-15-11-13-6-5-7-16(9)11/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyICQQJGHYCGWGPE-UHFFFAOYSA-N
XLogP1.56
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
The IUPAC name of 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid (CID 62875182) is 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid.
What is the SMILES notation for 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
The canonical SMILES for 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid is CCC(CC)(Cc1nnc2ncccn12)C(=O)O.
What is the InChIKey of 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
The InChIKey is ICQQJGHYCGWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-12(4-2,10(17)18)8-9-14-15-11-13-6-5-7-16(9)11/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid is sourced from PubChem (CID 62875182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).