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

C11H14N4O2 — CID 62935078

IUPAC3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc2ncccn12
InChIInChI=1S/C11H14N4O2/c1-11(2,7-9(16)17)6-8-13-14-10-12-4-3-5-15(8)10/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyWTWMKFJOMDAOHT-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.17
Rot. Bonds4

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

3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid (PubChem CID 62935078) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
PubChem CID62935078
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nnc2ncccn12
InChIInChI=1S/C11H14N4O2/c1-11(2,7-9(16)17)6-8-13-14-10-12-4-3-5-15(8)10/h3-5H,6-7H2,1-2H3,(H,16,17)
InChIKeyWTWMKFJOMDAOHT-UHFFFAOYSA-N
XLogP1.17
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid (CID 62935078) is 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid is CC(C)(CC(=O)O)Cc1nnc2ncccn12.
What is the InChIKey of 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The InChIKey is WTWMKFJOMDAOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-11(2,7-9(16)17)6-8-13-14-10-12-4-3-5-15(8)10/h3-5H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 62935078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).