9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H13FN4OS — CID 170519685

IUPAC9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILES[2H]C([2H])([2H])Sc1nnc2n(CCC)c(=O)c3cccc(F)c3n12
InChIInChI=1S/C13H13FN4OS/c1-3-7-17-11(19)8-5-4-6-9(14)10(8)18-12(17)15-16-13(18)20-2/h4-6H,3,7H2,1-2H3/i2D3
InChIKeyNYTBRBJXPKJNBN-BMSJAHLVSA-N
MW295.36 g/mol
LogP2.32
Rot. Bonds4

About 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 170519685) has the molecular formula C13H13FN4OS and a molecular weight of 295.36 g/mol. Its IUPAC name is 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID170519685
Molecular FormulaC13H13FN4OS
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILES[2H]C([2H])([2H])Sc1nnc2n(CCC)c(=O)c3cccc(F)c3n12
InChIInChI=1S/C13H13FN4OS/c1-3-7-17-11(19)8-5-4-6-9(14)10(8)18-12(17)15-16-13(18)20-2/h4-6H,3,7H2,1-2H3/i2D3
InChIKeyNYTBRBJXPKJNBN-BMSJAHLVSA-N
XLogP2.32
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410660
4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170519671
9-deuterio-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170519674
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
1-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55514937
1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16560393
1-methylsulfanyl-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 162661923

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 170519685) is 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is [2H]C([2H])([2H])Sc1nnc2n(CCC)c(=O)c3cccc(F)c3n12.
What is the InChIKey of 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NYTBRBJXPKJNBN-BMSJAHLVSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-3-7-17-11(19)8-5-4-6-9(14)10(8)18-12(17)15-16-13(18)20-2/h4-6H,3,7H2,1-2H3/i2D3.
What are the key properties of 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 295.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 170519685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).