2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H20N4O3 — CID 176905064

IUPAC2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCN(CCO)CCO)nc2ccccn12
InChIInChI=1S/C13H20N4O3/c18-10-8-15(9-11-19)5-3-7-17-13(20)16-6-2-1-4-12(16)14-17/h1-2,4,6,18-19H,3,5,7-11H2
InChIKeyCBADVFUWUMSXKM-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.83
Rot. Bonds8

About 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 176905064) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID176905064
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCN(CCO)CCO)nc2ccccn12
InChIInChI=1S/C13H20N4O3/c18-10-8-15(9-11-19)5-3-7-17-13(20)16-6-2-1-4-12(16)14-17/h1-2,4,6,18-19H,3,5,7-11H2
InChIKeyCBADVFUWUMSXKM-UHFFFAOYSA-N
XLogP-0.83
TPSA83.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 176905064) is 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCCN(CCO)CCO)nc2ccccn12.
What is the InChIKey of 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CBADVFUWUMSXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-10-8-15(9-11-19)5-3-7-17-13(20)16-6-2-1-4-12(16)14-17/h1-2,4,6,18-19H,3,5,7-11H2.
What are the key properties of 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 280.33 g/mol, XLogP of -0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(2-hydroxyethyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 176905064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).