5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H15N5O2 — CID 66282026

IUPAC5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(OCC2CCCN2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H15N5O2/c1-7-13-10(18-6-8-3-2-4-12-8)5-9-14-15-11(17)16(7)9/h5,8,12H,2-4,6H2,1H3,(H,15,17)
InChIKeyLJIHBSTYSIWRDY-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.14
Rot. Bonds3

About 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282026) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282026
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(OCC2CCCN2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H15N5O2/c1-7-13-10(18-6-8-3-2-4-12-8)5-9-14-15-11(17)16(7)9/h5,8,12H,2-4,6H2,1H3,(H,15,17)
InChIKeyLJIHBSTYSIWRDY-UHFFFAOYSA-N
XLogP-0.14
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282026) is 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(OCC2CCCN2)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LJIHBSTYSIWRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-7-13-10(18-6-8-3-2-4-12-8)5-9-14-15-11(17)16(7)9/h5,8,12H,2-4,6H2,1H3,(H,15,17).
What are the key properties of 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 249.27 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(pyrrolidin-2-ylmethoxy)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).