ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate

C9H9ClN4O2 — CID 19989192

IUPACethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1cc(Cl)n2ncnc2n1
InChIInChI=1S/C9H9ClN4O2/c1-2-16-8(15)4-6-3-7(10)14-9(13-6)11-5-12-14/h3,5H,2,4H2,1H3
InChIKeyDOYIKPUHIMHNJJ-UHFFFAOYSA-N
MW240.65 g/mol
LogP0.88
Rot. Bonds3

About ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate

ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate (PubChem CID 19989192) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
PubChem CID19989192
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Nameethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
SMILESCCOC(=O)Cc1cc(Cl)n2ncnc2n1
InChIInChI=1S/C9H9ClN4O2/c1-2-16-8(15)4-6-3-7(10)14-9(13-6)11-5-12-14/h3,5H,2,4H2,1H3
InChIKeyDOYIKPUHIMHNJJ-UHFFFAOYSA-N
XLogP0.88
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
The IUPAC name of ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate (CID 19989192) is ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate.
What is the SMILES notation for ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
The canonical SMILES for ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate is CCOC(=O)Cc1cc(Cl)n2ncnc2n1.
What is the InChIKey of ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
The InChIKey is DOYIKPUHIMHNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-2-16-8(15)4-6-3-7(10)14-9(13-6)11-5-12-14/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate?
ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate has a molecular weight of 240.65 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate is sourced from PubChem (CID 19989192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).