3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid

C11H14N4O2 — CID 105494292

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid
SMILESCc1cc(C)n2c(CC(C)C(=O)O)nnc2n1
InChIInChI=1S/C11H14N4O2/c1-6(10(16)17)4-9-13-14-11-12-7(2)5-8(3)15(9)11/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyDNQGDXLYZHFYGD-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.00
Rot. Bonds3

About 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid

3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid (PubChem CID 105494292) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid
PubChem CID105494292
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid
SMILESCc1cc(C)n2c(CC(C)C(=O)O)nnc2n1
InChIInChI=1S/C11H14N4O2/c1-6(10(16)17)4-9-13-14-11-12-7(2)5-8(3)15(9)11/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyDNQGDXLYZHFYGD-UHFFFAOYSA-N
XLogP1.00
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanamine;dihydrochloride
CID 82025953
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2-(4-ethoxyphenoxy)acetamide
CID 110493271
3-(4,6-dimethoxypyrimidin-2-yl)-2-methylpropanoic acid
CID 105483713
4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]phenol
CID 60837717
1-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]cyclobutan-1-amine
CID 79846479
3-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-methylpropanoic acid
CID 105448912
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-methylpropanoic acid
CID 62674249
2-methyl-3-(4-methylpyrimidin-2-yl)propanoic acid
CID 116900020
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 79258844
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2340330
N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-3-ethoxybenzamide
CID 110493327
N-[2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethyl]cyclopropanamine
CID 54924590

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid (CID 105494292) is 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid is Cc1cc(C)n2c(CC(C)C(=O)O)nnc2n1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid?
The InChIKey is DNQGDXLYZHFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-6(10(16)17)4-9-13-14-11-12-7(2)5-8(3)15(9)11/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid?
3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid has a molecular weight of 234.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 105494292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).