2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C12H16ClN3O — CID 62229478

IUPAC2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCCCCCl)nc2ccccn12
InChIInChI=1S/C12H16ClN3O/c13-8-4-1-2-5-10-16-12(17)15-9-6-3-7-11(15)14-16/h3,6-7,9H,1-2,4-5,8,10H2
InChIKeyBGYKEFACODHGAO-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.30
Rot. Bonds6

About 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62229478) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62229478
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCCCCCCl)nc2ccccn12
InChIInChI=1S/C12H16ClN3O/c13-8-4-1-2-5-10-16-12(17)15-9-6-3-7-11(15)14-16/h3,6-7,9H,1-2,4-5,8,10H2
InChIKeyBGYKEFACODHGAO-UHFFFAOYSA-N
XLogP2.30
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705
2-pent-4-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115870969
methyl 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanoate
CID 43378341
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272395
2-[3-(propylamino)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 61387565
2-but-3-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63656448
2-(3-morpholin-4-ylpropyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 59225842
2-(5-amino-4,4-dimethylpentyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 65254173
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl 2-chloropyridine-3-carboxylate
CID 56806397
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
2-[2-(prop-2-enylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62564034

Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62229478) is 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCCCCCCl)nc2ccccn12.
What is the InChIKey of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BGYKEFACODHGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-8-4-1-2-5-10-16-12(17)15-9-6-3-7-11(15)14-16/h3,6-7,9H,1-2,4-5,8,10H2.
What are the key properties of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 253.73 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62229478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).