7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

C8H5F3N4O2 — CID 16653148

IUPAC7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)cnc2nc(C(F)(F)F)nn12
InChIInChI=1S/C8H5F3N4O2/c1-3-4(5(16)17)2-12-7-13-6(8(9,10)11)14-15(3)7/h2H,1H3,(H,16,17)
InChIKeyXMZDVMZVCFFJNA-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.15
Rot. Bonds1

About 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 16653148) has the molecular formula C8H5F3N4O2 and a molecular weight of 246.15 g/mol. Its IUPAC name is 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID16653148
Molecular FormulaC8H5F3N4O2
Molecular Weight246.15 g/mol
Exact Mass246.04
IUPAC Name7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)cnc2nc(C(F)(F)F)nn12
InChIInChI=1S/C8H5F3N4O2/c1-3-4(5(16)17)2-12-7-13-6(8(9,10)11)14-15(3)7/h2H,1H3,(H,16,17)
InChIKeyXMZDVMZVCFFJNA-UHFFFAOYSA-N
XLogP1.15
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 16653148) is 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)cnc2nc(C(F)(F)F)nn12.
What is the InChIKey of 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is XMZDVMZVCFFJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O2/c1-3-4(5(16)17)2-12-7-13-6(8(9,10)11)14-15(3)7/h2H,1H3,(H,16,17).
What are the key properties of 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 246.15 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 16653148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).