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

C10H14N4O — CID 43183787

IUPAC2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCCCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H14N4O/c11-6-2-4-8-14-10(15)13-7-3-1-5-9(13)12-14/h1,3,5,7H,2,4,6,8,11H2
InChIKeyYMLGVVVJQNRNAZ-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.23
Rot. Bonds4

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

2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43183787) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43183787
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCCCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H14N4O/c11-6-2-4-8-14-10(15)13-7-3-1-5-9(13)12-14/h1,3,5,7H,2,4,6,8,11H2
InChIKeyYMLGVVVJQNRNAZ-UHFFFAOYSA-N
XLogP0.23
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43183787) is 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is NCCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is YMLGVVVJQNRNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c11-6-2-4-8-14-10(15)13-7-3-1-5-9(13)12-14/h1,3,5,7H,2,4,6,8,11H2.
What are the key properties of 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 206.25 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43183787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).