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

C14H22N4O — CID 55087932

IUPAC2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)CCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H22N4O/c1-14(2,3)7-8-15-9-11-18-13(19)17-10-5-4-6-12(17)16-18/h4-6,10,15H,7-9,11H2,1-3H3
InChIKeySKSKNVQOODQYSM-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.52
Rot. Bonds5

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

2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 55087932) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID55087932
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)(C)CCNCCn1nc2ccccn2c1=O
InChIInChI=1S/C14H22N4O/c1-14(2,3)7-8-15-9-11-18-13(19)17-10-5-4-6-12(17)16-18/h4-6,10,15H,7-9,11H2,1-3H3
InChIKeySKSKNVQOODQYSM-UHFFFAOYSA-N
XLogP1.52
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.52
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-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 55087932) is 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)(C)CCNCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is SKSKNVQOODQYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-14(2,3)7-8-15-9-11-18-13(19)17-10-5-4-6-12(17)16-18/h4-6,10,15H,7-9,11H2,1-3H3.
What are the key properties of 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 262.36 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 55087932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).