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

C12H16N4O2 — CID 62875011

IUPAC2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
SMILESCC(C)C(C)(Cc1nnc2ncccn12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-8(2)12(3,10(17)18)7-9-14-15-11-13-5-4-6-16(9)11/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyVIJKFFGIGLQYAV-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.41
Rot. Bonds4

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

2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid (PubChem CID 62875011) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
PubChem CID62875011
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
SMILESCC(C)C(C)(Cc1nnc2ncccn12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-8(2)12(3,10(17)18)7-9-14-15-11-13-5-4-6-16(9)11/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyVIJKFFGIGLQYAV-UHFFFAOYSA-N
XLogP1.41
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-((1,2,4)Triazolo(1,5-a)pyrimidin-2-yl)propanoic acid
CID 25248712
3-(1-Methyl-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 167058591
1-[6-(3-Methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 168823423
1-[6-(5-Methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 168823452
1-[2-(4-Methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 172581452
1-[4-(4-Methylpyrazol-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 172581480
3-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
CID 28804513
4-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
CID 28804515
1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid
CID 55126031
2-[1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid
CID 55126032
2,3-Dimethyl-2-[(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)methyl]butanoic acid
CID 62874013
2-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
CID 62874848

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
The IUPAC name of 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid (CID 62875011) is 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
The canonical SMILES for 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid is CC(C)C(C)(Cc1nnc2ncccn12)C(=O)O.
What is the InChIKey of 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
The InChIKey is VIJKFFGIGLQYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(2)12(3,10(17)18)7-9-14-15-11-13-5-4-6-16(9)11/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid?
2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid is sourced from PubChem (CID 62875011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).