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

C12H16N4O2 — CID 79472649

IUPACethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nnc2ncccn12
InChIInChI=1S/C12H16N4O2/c1-3-6-9(11(17)18-4-2)10-14-15-12-13-7-5-8-16(10)12/h5,7-9H,3-4,6H2,1-2H3
InChIKeyVMWYESGIMQIWHT-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.57
Rot. Bonds5

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

ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate (PubChem CID 79472649) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
PubChem CID79472649
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Nameethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nnc2ncccn12
InChIInChI=1S/C12H16N4O2/c1-3-6-9(11(17)18-4-2)10-14-15-12-13-7-5-8-16(10)12/h5,7-9H,3-4,6H2,1-2H3
InChIKeyVMWYESGIMQIWHT-UHFFFAOYSA-N
XLogP1.57
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.57
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)pentanoate?
The IUPAC name of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate (CID 79472649) is ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate.
What is the SMILES notation for ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
The canonical SMILES for ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate is CCCC(C(=O)OCC)c1nnc2ncccn12.
What is the InChIKey of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
The InChIKey is VMWYESGIMQIWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-6-9(11(17)18-4-2)10-14-15-12-13-7-5-8-16(10)12/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate?
ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate has a molecular weight of 248.29 g/mol, XLogP of 1.57, 5 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)pentanoate is sourced from PubChem (CID 79472649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).