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

C12H18N4O2 — CID 62563518

IUPAC2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCCNCCCn1nc2ccccn2c1=O
InChIInChI=1S/C12H18N4O2/c1-18-10-7-13-6-4-9-16-12(17)15-8-3-2-5-11(15)14-16/h2-3,5,8,13H,4,6-7,9-10H2,1H3
InChIKeyQWGWUKIGUCGNNT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.12
Rot. Bonds7

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

2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62563518) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62563518
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCCNCCCn1nc2ccccn2c1=O
InChIInChI=1S/C12H18N4O2/c1-18-10-7-13-6-4-9-16-12(17)15-8-3-2-5-11(15)14-16/h2-3,5,8,13H,4,6-7,9-10H2,1H3
InChIKeyQWGWUKIGUCGNNT-UHFFFAOYSA-N
XLogP0.12
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62563518) is 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is COCCNCCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is QWGWUKIGUCGNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-18-10-7-13-6-4-9-16-12(17)15-8-3-2-5-11(15)14-16/h2-3,5,8,13H,4,6-7,9-10H2,1H3.
What are the key properties of 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 250.30 g/mol, XLogP of 0.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyethylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62563518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).