7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H17N5O2 — CID 66282151

IUPAC7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCN(CCO)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H17N5O2/c1-2-3-4-15(5-6-17)9-7-10-13-14-11(18)16(10)8-12-9/h7-8,17H,2-6H2,1H3,(H,14,18)
InChIKeyAYYICYNMCQFLER-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.02
Rot. Bonds6

About 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66282151) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66282151
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCCN(CCO)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C11H17N5O2/c1-2-3-4-15(5-6-17)9-7-10-13-14-11(18)16(10)8-12-9/h7-8,17H,2-6H2,1H3,(H,14,18)
InChIKeyAYYICYNMCQFLER-UHFFFAOYSA-N
XLogP0.02
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66282151) is 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCCN(CCO)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is AYYICYNMCQFLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2/c1-2-3-4-15(5-6-17)9-7-10-13-14-11(18)16(10)8-12-9/h7-8,17H,2-6H2,1H3,(H,14,18).
What are the key properties of 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 251.29 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[butyl(2-hydroxyethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66282151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).