3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid

C12H13F3N4O2 — CID 65294018

IUPAC3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H13F3N4O2/c1-5(9(20)21)4-8-6(2)16-11-17-10(12(13,14)15)18-19(11)7(8)3/h5H,4H2,1-3H3,(H,20,21)
InChIKeyFJUAUIIGZCCVJJ-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.02
Rot. Bonds3

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid (PubChem CID 65294018) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid
PubChem CID65294018
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H13F3N4O2/c1-5(9(20)21)4-8-6(2)16-11-17-10(12(13,14)15)18-19(11)7(8)3/h5H,4H2,1-3H3,(H,20,21)
InChIKeyFJUAUIIGZCCVJJ-UHFFFAOYSA-N
XLogP2.02
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid (CID 65294018) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid?
The InChIKey is FJUAUIIGZCCVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-5(9(20)21)4-8-6(2)16-11-17-10(12(13,14)15)18-19(11)7(8)3/h5H,4H2,1-3H3,(H,20,21).
What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid?
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid has a molecular weight of 302.26 g/mol, XLogP of 2.02, 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-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65294018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).