ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C8H8N4O3 — CID 7454231

IUPACethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ncn2c1=O
InChIInChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-9-8-11-10-4-12(8)6(5)13/h3-4H,2H2,1H3,(H,9,11)
InChIKeyQSKSWMURHMMOES-UHFFFAOYSA-N
MW208.18 g/mol
LogP-0.41
Rot. Bonds2

About ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 7454231) 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-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
PubChem CID7454231
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Nameethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ncn2c1=O
InChIInChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-9-8-11-10-4-12(8)6(5)13/h3-4H,2H2,1H3,(H,9,11)
InChIKeyQSKSWMURHMMOES-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-1H-[1,2,4]triazolo[3,4-c][1,2,4]triazine-6-carboxylate
CID 573452
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylate
CID 14850450
ethyl 7-chloro-4-oxopyrido[1,2-a]pyrimidine-3-carboxylate
CID 3932782
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 15415707
ethyl 2-(bromomethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22397189
ethyl 1-ethyl-7-oxopyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 172821533
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499
ethyl 3-(2-ethoxy-2-oxoethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16784918
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 7454231) is ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2[nH]ncn2c1=O.
What is the InChIKey of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
The InChIKey is QSKSWMURHMMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-2-15-7(14)5-3-9-8-11-10-4-12(8)6(5)13/h3-4H,2H2,1H3,(H,9,11).
What are the key properties of ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?
ethyl 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-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-6-carboxylate is sourced from PubChem (CID 7454231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).