1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea

C13H19N5O2 — CID 47090491

IUPAC1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea
SMILESCCCCNC(=O)NCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H19N5O2/c1-2-3-7-14-12(19)15-8-10-18-13(20)17-9-5-4-6-11(17)16-18/h4-6,9H,2-3,7-8,10H2,1H3,(H2,14,15,19)
InChIKeyCDGXLBAFZCRASD-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.60
Rot. Bonds6

About 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea

1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea (PubChem CID 47090491) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea
PubChem CID47090491
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea
SMILESCCCCNC(=O)NCCn1nc2ccccn2c1=O
InChIInChI=1S/C13H19N5O2/c1-2-3-7-14-12(19)15-8-10-18-13(20)17-9-5-4-6-11(17)16-18/h4-6,9H,2-3,7-8,10H2,1H3,(H2,14,15,19)
InChIKeyCDGXLBAFZCRASD-UHFFFAOYSA-N
XLogP0.60
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
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 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea?
The IUPAC name of 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea (CID 47090491) is 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea.
What is the SMILES notation for 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea?
The canonical SMILES for 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea is CCCCNC(=O)NCCn1nc2ccccn2c1=O.
What is the InChIKey of 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea?
The InChIKey is CDGXLBAFZCRASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-2-3-7-14-12(19)15-8-10-18-13(20)17-9-5-4-6-11(17)16-18/h4-6,9H,2-3,7-8,10H2,1H3,(H2,14,15,19).
What are the key properties of 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea?
1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea has a molecular weight of 277.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]urea is sourced from PubChem (CID 47090491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).