ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

C8H7ClN4O2 — CID 14850356

IUPACethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2ncnn12
InChIInChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-3-6(9)12-8-10-4-11-13(5)8/h3-4H,2H2,1H3
InChIKeyOWEDTLUVFFYAJV-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.95
Rot. Bonds2

About ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 14850356) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID14850356
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Nameethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc2ncnn12
InChIInChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-3-6(9)12-8-10-4-11-13(5)8/h3-4H,2H2,1H3
InChIKeyOWEDTLUVFFYAJV-UHFFFAOYSA-N
XLogP0.95
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 102919264
ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 59014091
ethyl 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoate
CID 102918711
ethyl 7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 46900211
2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-ethylamino]-N,N-dimethylacetamide
CID 102918554
ethyl (E)-3-(dimethylamino)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)prop-2-enoate
CID 139049380
5-chloro-7-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102919316
5-chloro-7-(2-methylbutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107751248
5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 25247790
ethyl 3-chloro-1-propylpyrazole-5-carboxylate
CID 139809067
ethyl 2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]acetate
CID 60810672
5-chloro-N-(2-ethoxyethyl)-N-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102919027

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (CID 14850356) is ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(Cl)nc2ncnn12.
What is the InChIKey of ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is OWEDTLUVFFYAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-3-6(9)12-8-10-4-11-13(5)8/h3-4H,2H2,1H3.
What are the key properties of ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 226.62 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 14850356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).