ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate

C13H16N4O2 — CID 79471531

IUPACethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3cc(C)ncn23)CCC1
InChIInChI=1S/C13H16N4O2/c1-3-19-12(18)13(5-4-6-13)11-16-15-10-7-9(2)14-8-17(10)11/h7-8H,3-6H2,1-2H3
InChIKeyWFLPTOIRELPTTR-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.42
Rot. Bonds3

About ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate

ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate (PubChem CID 79471531) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
PubChem CID79471531
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3cc(C)ncn23)CCC1
InChIInChI=1S/C13H16N4O2/c1-3-19-12(18)13(5-4-6-13)11-16-15-10-7-9(2)14-8-17(10)11/h7-8H,3-6H2,1-2H3
InChIKeyWFLPTOIRELPTTR-UHFFFAOYSA-N
XLogP1.42
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate (CID 79471531) is ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nnc3cc(C)ncn23)CCC1.
What is the InChIKey of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
The InChIKey is WFLPTOIRELPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-19-12(18)13(5-4-6-13)11-16-15-10-7-9(2)14-8-17(10)11/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate?
ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 79471531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).