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

C11H12N4O2 — CID 64836533

IUPAC2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nnc2ncccn12
InChIInChI=1S/C11H12N4O2/c1-11(2)6(7(11)9(16)17)8-13-14-10-12-4-3-5-15(8)10/h3-7H,1-2H3,(H,16,17)
InChIKeyZJVIAGSLYGIDPT-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.95
Rot. Bonds2

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

2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 64836533) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid
PubChem CID64836533
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nnc2ncccn12
InChIInChI=1S/C11H12N4O2/c1-11(2)6(7(11)9(16)17)8-13-14-10-12-4-3-5-15(8)10/h3-7H,1-2H3,(H,16,17)
InChIKeyZJVIAGSLYGIDPT-UHFFFAOYSA-N
XLogP0.95
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid (CID 64836533) is 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nnc2ncccn12.
What is the InChIKey of 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is ZJVIAGSLYGIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-11(2)6(7(11)9(16)17)8-13-14-10-12-4-3-5-15(8)10/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64836533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).