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

C11H11F3N4O2 — CID 62095019

IUPAC2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1C(C)C(=O)O
InChIInChI=1S/C11H11F3N4O2/c1-4(8(19)20)7-5(2)15-10-16-9(11(12,13)14)17-18(10)6(7)3/h4H,1-3H3,(H,19,20)
InChIKeyNDKLVOMJGXDZOY-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.95
Rot. Bonds2

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

2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (PubChem CID 62095019) has the molecular formula C11H11F3N4O2 and a molecular weight of 288.23 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
PubChem CID62095019
Molecular FormulaC11H11F3N4O2
Molecular Weight288.23 g/mol
Exact Mass288.08
IUPAC Name2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
SMILESCc1nc2nc(C(F)(F)F)nn2c(C)c1C(C)C(=O)O
InChIInChI=1S/C11H11F3N4O2/c1-4(8(19)20)7-5(2)15-10-16-9(11(12,13)14)17-18(10)6(7)3/h4H,1-3H3,(H,19,20)
InChIKeyNDKLVOMJGXDZOY-UHFFFAOYSA-N
XLogP1.95
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid (CID 62095019) is 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is Cc1nc2nc(C(F)(F)F)nn2c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
The InChIKey is NDKLVOMJGXDZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2/c1-4(8(19)20)7-5(2)15-10-16-9(11(12,13)14)17-18(10)6(7)3/h4H,1-3H3,(H,19,20).
What are the key properties of 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid?
2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid has a molecular weight of 288.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 62095019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).