ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C13H11N5O2 — CID 25219507

IUPACethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2nnc(-c3cncnc3)n2c1
InChIInChI=1S/C13H11N5O2/c1-2-20-13(19)9-3-4-11-16-17-12(18(11)7-9)10-5-14-8-15-6-10/h3-8H,2H2,1H3
InChIKeyCNGDYWVUIILUMH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.36
Rot. Bonds3

About ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 25219507) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID25219507
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Nameethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1ccc2nnc(-c3cncnc3)n2c1
InChIInChI=1S/C13H11N5O2/c1-2-20-13(19)9-3-4-11-16-17-12(18(11)7-9)10-5-14-8-15-6-10/h3-8H,2H2,1H3
InChIKeyCNGDYWVUIILUMH-UHFFFAOYSA-N
XLogP1.36
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
methyl 3-(5-bromothiophen-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 107965674
methyl 3-(4-ethylthiadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384647
methyl 3-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 106754119
ethyl 6-methyl-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674755
3-(5-fluoro-3-pyridinyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 113452949
methyl 3-(1-methyltriazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 112735710
3-(3,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388963
ethyl 6-fluoro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 118674805
methyl 3-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 115384822
ethyl 2-oxo-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraene-12-carboxylate
CID 12953045
ethyl 4-oxo-2-phenyl-3-(trifluoromethyl)pyrido[1,2-a]pyrimidine-7-carboxylate
CID 172561000

Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 25219507) is ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is CCOC(=O)c1ccc2nnc(-c3cncnc3)n2c1.
What is the InChIKey of ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is CNGDYWVUIILUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-2-20-13(19)9-3-4-11-16-17-12(18(11)7-9)10-5-14-8-15-6-10/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 25219507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).