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

C12H19N5O2 — CID 62013855

IUPAC5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCN(CCO)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H19N5O2/c1-2-3-4-16(5-6-18)8-10-7-11(19)17-12(15-10)13-9-14-17/h7,9,18H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyPGXXNHUQIZNEEH-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.01
Rot. Bonds7

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

5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 62013855) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID62013855
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCN(CCO)Cc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C12H19N5O2/c1-2-3-4-16(5-6-18)8-10-7-11(19)17-12(15-10)13-9-14-17/h7,9,18H,2-6,8H2,1H3,(H,13,14,15)
InChIKeyPGXXNHUQIZNEEH-UHFFFAOYSA-N
XLogP0.01
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 62013855) is 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCN(CCO)Cc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PGXXNHUQIZNEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-2-3-4-16(5-6-18)8-10-7-11(19)17-12(15-10)13-9-14-17/h7,9,18H,2-6,8H2,1H3,(H,13,14,15).
What are the key properties of 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 265.32 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl(2-hydroxyethyl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 62013855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).