4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid

C9H10N4O2 — CID 28804515

IUPAC4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
SMILESO=C(O)CCCc1nnc2ncccn12
InChIInChI=1S/C9H10N4O2/c14-8(15)4-1-3-7-11-12-9-10-5-2-6-13(7)9/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyMVBMNGYYGKIASQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP0.53
Rot. Bonds4

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

4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid (PubChem CID 28804515) has the molecular formula C9H10N4O2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
PubChem CID28804515
Molecular FormulaC9H10N4O2
Molecular Weight206.21 g/mol
Exact Mass206.08
IUPAC Name4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
SMILESO=C(O)CCCc1nnc2ncccn12
InChIInChI=1S/C9H10N4O2/c14-8(15)4-1-3-7-11-12-9-10-5-2-6-13(7)9/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyMVBMNGYYGKIASQ-UHFFFAOYSA-N
XLogP0.53
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid (CID 28804515) is 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid is O=C(O)CCCc1nnc2ncccn12.
What is the InChIKey of 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
The InChIKey is MVBMNGYYGKIASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c14-8(15)4-1-3-7-11-12-9-10-5-2-6-13(7)9/h2,5-6H,1,3-4H2,(H,14,15).
What are the key properties of 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid?
4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid has a molecular weight of 206.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 28804515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).