7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H18N6O — CID 66281750

IUPAC7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(c1cc2n[nH]c(=O)n2cn1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H18N6O/c1-18(10-4-8-2-3-9(5-10)15-8)11-6-12-16-17-13(20)19(12)7-14-11/h6-10,15H,2-5H2,1H3,(H,17,20)
InChIKeyGGQUHAKHFKXZQW-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.14
Rot. Bonds2

About 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281750) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281750
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCN(c1cc2n[nH]c(=O)n2cn1)C1CC2CCC(C1)N2
InChIInChI=1S/C13H18N6O/c1-18(10-4-8-2-3-9(5-10)15-8)11-6-12-16-17-13(20)19(12)7-14-11/h6-10,15H,2-5H2,1H3,(H,17,20)
InChIKeyGGQUHAKHFKXZQW-UHFFFAOYSA-N
XLogP0.14
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281750) is 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CN(c1cc2n[nH]c(=O)n2cn1)C1CC2CCC(C1)N2.
What is the InChIKey of 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is GGQUHAKHFKXZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c1-18(10-4-8-2-3-9(5-10)15-8)11-6-12-16-17-13(20)19(12)7-14-11/h6-10,15H,2-5H2,1H3,(H,17,20).
What are the key properties of 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 274.33 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).