3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate

C13H16N4O2 — CID 71849930

IUPAC3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate
SMILESO=C(OCCCc1nc2ncccn2n1)C1CCC1
InChIInChI=1S/C13H16N4O2/c18-12(10-4-1-5-10)19-9-2-6-11-15-13-14-7-3-8-17(13)16-11/h3,7-8,10H,1-2,4-6,9H2
InChIKeyAICLMYSKTQVEEO-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.40
Rot. Bonds5

About 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate

3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate (PubChem CID 71849930) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate.

Molecular Properties

Compound Name3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate
PubChem CID71849930
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate
SMILESO=C(OCCCc1nc2ncccn2n1)C1CCC1
InChIInChI=1S/C13H16N4O2/c18-12(10-4-1-5-10)19-9-2-6-11-15-13-14-7-3-8-17(13)16-11/h3,7-8,10H,1-2,4-6,9H2
InChIKeyAICLMYSKTQVEEO-UHFFFAOYSA-N
XLogP1.40
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate?
The IUPAC name of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate (CID 71849930) is 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate.
What is the SMILES notation for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate?
The canonical SMILES for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate is O=C(OCCCc1nc2ncccn2n1)C1CCC1.
What is the InChIKey of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate?
The InChIKey is AICLMYSKTQVEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-12(10-4-1-5-10)19-9-2-6-11-15-13-14-7-3-8-17(13)16-11/h3,7-8,10H,1-2,4-6,9H2.
What are the key properties of 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate?
3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate is sourced from PubChem (CID 71849930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).