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

C13H18N4O2 — CID 79471506

IUPACethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1nnc2ncccn12
InChIInChI=1S/C13H18N4O2/c1-4-13(5-2,11(18)19-6-3)10-15-16-12-14-8-7-9-17(10)12/h7-9H,4-6H2,1-3H3
InChIKeyNBQXKMAWFOXXDC-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.75
Rot. Bonds5

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

ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate (PubChem CID 79471506) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
PubChem CID79471506
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nameethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1nnc2ncccn12
InChIInChI=1S/C13H18N4O2/c1-4-13(5-2,11(18)19-6-3)10-15-16-12-14-8-7-9-17(10)12/h7-9H,4-6H2,1-3H3
InChIKeyNBQXKMAWFOXXDC-UHFFFAOYSA-N
XLogP1.75
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate (CID 79471506) is ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate is CCOC(=O)C(CC)(CC)c1nnc2ncccn12.
What is the InChIKey of ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
The InChIKey is NBQXKMAWFOXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-13(5-2,11(18)19-6-3)10-15-16-12-14-8-7-9-17(10)12/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate?
ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate has a molecular weight of 262.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 79471506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).