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

C13H16N4O2 — CID 79471539

IUPACethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ncccn23)CCCC1
InChIInChI=1S/C13H16N4O2/c1-2-19-11(18)13(6-3-4-7-13)10-15-16-12-14-8-5-9-17(10)12/h5,8-9H,2-4,6-7H2,1H3
InChIKeyXNQQHSVNARRASM-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.50
Rot. Bonds3

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

ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate (PubChem CID 79471539) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate
PubChem CID79471539
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ncccn23)CCCC1
InChIInChI=1S/C13H16N4O2/c1-2-19-11(18)13(6-3-4-7-13)10-15-16-12-14-8-5-9-17(10)12/h5,8-9H,2-4,6-7H2,1H3
InChIKeyXNQQHSVNARRASM-UHFFFAOYSA-N
XLogP1.50
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate (CID 79471539) is ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(c2nnc3ncccn23)CCCC1.
What is the InChIKey of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate?
The InChIKey is XNQQHSVNARRASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-19-11(18)13(6-3-4-7-13)10-15-16-12-14-8-5-9-17(10)12/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate?
ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79471539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).