ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C13H11N5O3 — CID 14318721

IUPACethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(-c3ccncc3)[nH]n2c1=O
InChIInChI=1S/C13H11N5O3/c1-2-21-12(20)9-7-15-13-16-10(17-18(13)11(9)19)8-3-5-14-6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyMFTGPLDXGOWTTD-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.66
Rot. Bonds3

About ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 14318721) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID14318721
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Nameethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2nc(-c3ccncc3)[nH]n2c1=O
InChIInChI=1S/C13H11N5O3/c1-2-21-12(20)9-7-15-13-16-10(17-18(13)11(9)19)8-3-5-14-6-4-8/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyMFTGPLDXGOWTTD-UHFFFAOYSA-N
XLogP0.66
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 14318721) is ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2nc(-c3ccncc3)[nH]n2c1=O.
What is the InChIKey of ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MFTGPLDXGOWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-2-21-12(20)9-7-15-13-16-10(17-18(13)11(9)19)8-3-5-14-6-4-8/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-oxo-2-pyridin-4-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 14318721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).