2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H13FN4O — CID 66598017

IUPAC2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCC#Cc2cccc(CF)n2)nc2ccccn12
InChIInChI=1S/C16H13FN4O/c17-12-14-8-5-7-13(18-14)6-1-4-11-21-16(22)20-10-3-2-9-15(20)19-21/h2-3,5,7-10H,4,11-12H2
InChIKeyCIQCIMSBGGWEDN-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.80
Rot. Bonds3

About 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 66598017) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID66598017
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCC#Cc2cccc(CF)n2)nc2ccccn12
InChIInChI=1S/C16H13FN4O/c17-12-14-8-5-7-13(18-14)6-1-4-11-21-16(22)20-10-3-2-9-15(20)19-21/h2-3,5,7-10H,4,11-12H2
InChIKeyCIQCIMSBGGWEDN-UHFFFAOYSA-N
XLogP1.80
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Related Compounds

2-but-3-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 63656448
2-pent-4-ynyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115870969
2-[4-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]phenyl]imidazo[1,2-a]pyridine
CID 142781489
ethane;2-ethyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 177158440
4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole
CID 66598037
2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62229478
2-(3-oxobutyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017704
2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42955328
3-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylamino]benzonitrile
CID 43065474
2-[2-(N-methylanilino)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42954885
2-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 79411350
2-(5-oxohexyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62017705

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 66598017) is 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCC#Cc2cccc(CF)n2)nc2ccccn12.
What is the InChIKey of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is CIQCIMSBGGWEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-12-14-8-5-7-13(18-14)6-1-4-11-21-16(22)20-10-3-2-9-15(20)19-21/h2-3,5,7-10H,4,11-12H2.
What are the key properties of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 296.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 66598017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).