2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C8H6N6O2 — CID 55138769

IUPAC2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES[N-]=[N+]=NCC(=O)n1nc2ccccn2c1=O
InChIInChI=1S/C8H6N6O2/c9-12-10-5-7(15)14-8(16)13-4-2-1-3-6(13)11-14/h1-4H,5H2
InChIKeyUEAOSPIQLAAQTF-UHFFFAOYSA-N
MW218.18 g/mol
LogP0.45
Rot. Bonds2

About 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55138769) has the molecular formula C8H6N6O2 and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55138769
Molecular FormulaC8H6N6O2
Molecular Weight218.18 g/mol
Exact Mass218.06
IUPAC Name2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILES[N-]=[N+]=NCC(=O)n1nc2ccccn2c1=O
InChIInChI=1S/C8H6N6O2/c9-12-10-5-7(15)14-8(16)13-4-2-1-3-6(13)11-14/h1-4H,5H2
InChIKeyUEAOSPIQLAAQTF-UHFFFAOYSA-N
XLogP0.45
TPSA105.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl] N'-aminocarbamimidothioate
CID 77061104
2-[2-(2-hydroxyethylsulfanyl)acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 43502529
(2R)-2-amino-3-[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]sulfanylpropanoic acid
CID 61145985
1-[2-oxo-2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]triazole-4-carboxylic acid
CID 62060082
2-[2-(3-amino-5-methylpiperidin-1-yl)acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79993273
2-[2-(4-amino-3-methylpiperidin-1-yl)acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79873968
2-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63264250
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanamide
CID 116618681
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705
2-but-3-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63656448

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55138769) is 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is [N-]=[N+]=NCC(=O)n1nc2ccccn2c1=O.
What is the InChIKey of 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is UEAOSPIQLAAQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O2/c9-12-10-5-7(15)14-8(16)13-4-2-1-3-6(13)11-14/h1-4H,5H2.
What are the key properties of 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 218.18 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoacetyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55138769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).