2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H19N5O — CID 43340910

IUPAC2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2CCCNCC2)nc2ccccn12
InChIInChI=1S/C13H19N5O/c19-13-17-8-2-1-4-12(17)15-18(13)11-10-16-7-3-5-14-6-9-16/h1-2,4,8,14H,3,5-7,9-11H2
InChIKeyAHBCZLFQHNNKLX-UHFFFAOYSA-N
MW261.33 g/mol
LogP-0.21
Rot. Bonds3

About 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43340910) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43340910
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2CCCNCC2)nc2ccccn12
InChIInChI=1S/C13H19N5O/c19-13-17-8-2-1-4-12(17)15-18(13)11-10-16-7-3-5-14-6-9-16/h1-2,4,8,14H,3,5-7,9-11H2
InChIKeyAHBCZLFQHNNKLX-UHFFFAOYSA-N
XLogP-0.21
TPSA54.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43340910) is 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCN2CCCNCC2)nc2ccccn12.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is AHBCZLFQHNNKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c19-13-17-8-2-1-4-12(17)15-18(13)11-10-16-7-3-5-14-6-9-16/h1-2,4,8,14H,3,5-7,9-11H2.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 261.33 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43340910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).