ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

C8H8N4O3 — CID 14850450

IUPACethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(=O)n2cn[nH]c2n1
InChIInChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-6(13)12-4-9-11-8(12)10-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyKTZKILQXWMCIKF-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.41
Rot. Bonds2

About ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate

ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate (PubChem CID 14850450) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
PubChem CID14850450
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Nameethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(=O)n2cn[nH]c2n1
InChIInChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-6(13)12-4-9-11-8(12)10-5/h3-4H,2H2,1H3,(H,10,11)
InChIKeyKTZKILQXWMCIKF-UHFFFAOYSA-N
XLogP-0.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-7-carboxylate
CID 71670331
ethyl 7-methyl-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 102144487
ethyl 5-oxo-1H-[1,2,4]triazolo[3,4-c][1,2,4]triazine-6-carboxylate
CID 573452
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 7454231
ethyl 9-(dimethylamino)-4-oxopyrazino[1,2-a]pyrimidine-2-carboxylate
CID 23127689
ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137004177
diethyl 4-aminopyridine-2,6-dicarboxylate;hydrochloride
CID 137333254
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
ethyl 6-oxo-1,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 154729406
2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-N,N-bis(prop-2-enyl)acetamide
CID 22160371

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate (CID 14850450) is ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(=O)n2cn[nH]c2n1.
What is the InChIKey of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
The InChIKey is KTZKILQXWMCIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-6(13)12-4-9-11-8(12)10-5/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate?
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate has a molecular weight of 208.18 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 14850450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).