5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H21N5O2 — CID 62016080

IUPAC5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(CC)N(CCO)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H21N5O2/c1-3-11(4-2)17(5-6-19)8-10-7-12(20)18-13(16-10)14-9-15-18/h7,9,11,19H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyCGQNZQZDMGDFLA-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.40
Rot. Bonds7

About 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 62016080) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID62016080
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(CC)N(CCO)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C13H21N5O2/c1-3-11(4-2)17(5-6-19)8-10-7-12(20)18-13(16-10)14-9-15-18/h7,9,11,19H,3-6,8H2,1-2H3,(H,14,15,16)
InChIKeyCGQNZQZDMGDFLA-UHFFFAOYSA-N
XLogP0.40
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 62016080) is 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(CC)N(CCO)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CGQNZQZDMGDFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-11(4-2)17(5-6-19)8-10-7-12(20)18-13(16-10)14-9-15-18/h7,9,11,19H,3-6,8H2,1-2H3,(H,14,15,16).
What are the key properties of 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 279.34 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 62016080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).