ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate

C11H14N4O2 — CID 79471383

IUPACethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1nnc2ncccn12
InChIInChI=1S/C11H14N4O2/c1-3-8(10(16)17-4-2)9-13-14-11-12-6-5-7-15(9)11/h5-8H,3-4H2,1-2H3
InChIKeyHQQOVTMDEQQFBY-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.18
Rot. Bonds4

About ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate

ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate (PubChem CID 79471383) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
PubChem CID79471383
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nameethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(CC)c1nnc2ncccn12
InChIInChI=1S/C11H14N4O2/c1-3-8(10(16)17-4-2)9-13-14-11-12-6-5-7-15(9)11/h5-8H,3-4H2,1-2H3
InChIKeyHQQOVTMDEQQFBY-UHFFFAOYSA-N
XLogP1.18
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The IUPAC name of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate (CID 79471383) is ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate.
What is the SMILES notation for ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The canonical SMILES for ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate is CCOC(=O)C(CC)c1nnc2ncccn12.
What is the InChIKey of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The InChIKey is HQQOVTMDEQQFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-3-8(10(16)17-4-2)9-13-14-11-12-6-5-7-15(9)11/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate has a molecular weight of 234.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 79471383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).