3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid

C8H7BrN4O2 — CID 83903481

IUPAC3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
SMILESO=C(O)CCc1nnc2ncc(Br)cn12
InChIInChI=1S/C8H7BrN4O2/c9-5-3-10-8-12-11-6(13(8)4-5)1-2-7(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyNICPJWDOZVPLID-UHFFFAOYSA-N
MW271.07 g/mol
LogP0.90
Rot. Bonds3

About 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid

3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid (PubChem CID 83903481) has the molecular formula C8H7BrN4O2 and a molecular weight of 271.07 g/mol. Its IUPAC name is 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
PubChem CID83903481
Molecular FormulaC8H7BrN4O2
Molecular Weight271.07 g/mol
Exact Mass269.98
IUPAC Name3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
SMILESO=C(O)CCc1nnc2ncc(Br)cn12
InChIInChI=1S/C8H7BrN4O2/c9-5-3-10-8-12-11-6(13(8)4-5)1-2-7(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyNICPJWDOZVPLID-UHFFFAOYSA-N
XLogP0.90
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
CID 105494265
2-(6-bromo-2-methylimidazo[1,2-a]pyrimidin-3-yl)acetic acid
CID 83844831
3-[4-(5-bromopyrimidin-2-yl)phenyl]propanoic acid
CID 145005858
(6-chloro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methanol
CID 105441391
4-imidazo[2,1-c][1,2,4]triazin-6-ylbutanoic acid
CID 83882716
3-imidazo[1,5-a]pyrimidin-6-ylpropanoic acid
CID 105444751
3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
CID 84772253
2-amino-1-(6-bromo-2-methylimidazo[1,2-a]pyrimidin-3-yl)ethanone
CID 83844753
3-(5-bromopyrimidin-2-yl)sulfanylpropanoic acid
CID 63873190
3-(6-methyl-1,2,4-triazin-3-yl)propanoic acid
CID 82413919
3-(2-carboxyethyl)imidazo[1,5-a]pyridine-7-carboxylic acid
CID 84741033
3-(1-bromo-8-hydroxyimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 117255094

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid (CID 83903481) is 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid is O=C(O)CCc1nnc2ncc(Br)cn12.
What is the InChIKey of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
The InChIKey is NICPJWDOZVPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O2/c9-5-3-10-8-12-11-6(13(8)4-5)1-2-7(14)15/h3-4H,1-2H2,(H,14,15).
What are the key properties of 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid?
3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid has a molecular weight of 271.07 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoic acid is sourced from PubChem (CID 83903481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).