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

C7H2BrF3N4O2 — CID 103200350

IUPAC6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc(Br)c(C(F)(F)F)n2n1
InChIInChI=1S/C7H2BrF3N4O2/c8-2-1-12-6-13-4(5(16)17)14-15(6)3(2)7(9,10)11/h1H,(H,16,17)
InChIKeyHUTJUORSVDAURV-UHFFFAOYSA-N
MW311.02 g/mol
LogP1.60
Rot. Bonds1

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

6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 103200350) has the molecular formula C7H2BrF3N4O2 and a molecular weight of 311.02 g/mol. Its IUPAC name is 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID103200350
Molecular FormulaC7H2BrF3N4O2
Molecular Weight311.02 g/mol
Exact Mass309.93
IUPAC Name6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1nc2ncc(Br)c(C(F)(F)F)n2n1
InChIInChI=1S/C7H2BrF3N4O2/c8-2-1-12-6-13-4(5(16)17)14-15(6)3(2)7(9,10)11/h1H,(H,16,17)
InChIKeyHUTJUORSVDAURV-UHFFFAOYSA-N
XLogP1.60
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.02
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 103200350) is 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1nc2ncc(Br)c(C(F)(F)F)n2n1.
What is the InChIKey of 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is HUTJUORSVDAURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3N4O2/c8-2-1-12-6-13-4(5(16)17)14-15(6)3(2)7(9,10)11/h1H,(H,16,17).
What are the key properties of 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid?
6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 311.02 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 103200350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).