5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one

C12H9FN4O — CID 162627027

IUPAC5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(F)c3cccnc23)[nH]c1=O
InChIInChI=1S/C12H9FN4O/c1-17-12(18)15-11(16-17)8-4-5-9(13)7-3-2-6-14-10(7)8/h2-6H,1H3,(H,15,16,18)
InChIKeyPNESGMZURZONMS-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.46
Rot. Bonds1

About 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one

5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 162627027) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID162627027
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Name5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2ccc(F)c3cccnc23)[nH]c1=O
InChIInChI=1S/C12H9FN4O/c1-17-12(18)15-11(16-17)8-4-5-9(13)7-3-2-6-14-10(7)8/h2-6H,1H3,(H,15,16,18)
InChIKeyPNESGMZURZONMS-UHFFFAOYSA-N
XLogP1.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589780
8-(2-ethyl-5-methyl-1,2,4-triazol-3-yl)-5-fluoroquinoline
CID 121497811
2-(5-fluoroquinolin-8-yl)-N,N-dimethylpyrimidin-4-amine
CID 74239897
8-chloro-5-fluoroquinoline
CID 53435993
5-fluoro-8-(3-methoxy-4-pyridinyl)quinoline
CID 162637941
5-fluoro-8-[6-(2-methoxyphenyl)pyridazin-3-yl]quinoline
CID 77084424
2-methyl-5-thiophen-2-yl-4H-1,2,4-triazol-3-one
CID 137219354
(4S,5R)-4-[[(5-fluoroquinolin-8-yl)methylamino]methyl]-1-methyl-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
CID 128998978
8-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-5-fluoroquinoline
CID 74249674
6-methyl-8-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 145029121
1-[(5-aminoquinolin-8-yl)methyl]-5-fluoropyrimidine-2,4-dione
CID 63556991
5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-propyl-4H-1,2,4-triazol-3-one
CID 135882265

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one (CID 162627027) is 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(-c2ccc(F)c3cccnc23)[nH]c1=O.
What is the InChIKey of 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is PNESGMZURZONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c1-17-12(18)15-11(16-17)8-4-5-9(13)7-3-2-6-14-10(7)8/h2-6H,1H3,(H,15,16,18).
What are the key properties of 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 244.23 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoroquinolin-8-yl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 162627027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).