ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate

C12H14N4O2 — CID 79823108

IUPACethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ccncn23)CCC1
InChIInChI=1S/C12H14N4O2/c1-2-18-11(17)12(5-3-6-12)10-15-14-9-4-7-13-8-16(9)10/h4,7-8H,2-3,5-6H2,1H3
InChIKeyVEQJQRZSCRCHPE-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.11
Rot. Bonds3

About ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate

ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate (PubChem CID 79823108) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
PubChem CID79823108
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ccncn23)CCC1
InChIInChI=1S/C12H14N4O2/c1-2-18-11(17)12(5-3-6-12)10-15-14-9-4-7-13-8-16(9)10/h4,7-8H,2-3,5-6H2,1H3
InChIKeyVEQJQRZSCRCHPE-UHFFFAOYSA-N
XLogP1.11
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-([1,2,4]Triazolo[1,5-a]pyrimidin-2-yl)ethyl 2,2-dimethylbutanoate
CID 59779852
3,3-Dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
CID 62935078
3-([1,2,4]Triazolo[1,5-a]pyrimidin-2-yl)propyl cyclobutanecarboxylate
CID 71849930
Ethyl 3-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
CID 79471199
Ethyl 4-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentanoate
CID 79471287
Ethyl 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
CID 79471383
Ethyl 2-ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoate
CID 79471506
Ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
CID 79471531
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclopentane-1-carboxylate
CID 79471539
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclobutane-1-carboxylate
CID 79471944
Ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate
CID 79471957
Ethyl 2-methyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)propanoate
CID 79472149

Frequently Asked Questions

What is the IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate (CID 79823108) is ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nnc3ccncn23)CCC1.
What is the InChIKey of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
The InChIKey is VEQJQRZSCRCHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-18-11(17)12(5-3-6-12)10-15-14-9-4-7-13-8-16(9)10/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-([1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79823108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).