4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H13FN4OS — CID 170410596

IUPAC4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2cccc(F)c2n2c(=S)[nH]nc12
InChIInChI=1S/C13H13FN4OS/c1-2-3-7-17-11(19)8-5-4-6-9(14)10(8)18-12(17)15-16-13(18)20/h4-6H,2-3,7H2,1H3,(H,16,20)
InChIKeyFDDPYUWPYHLSLA-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.65
Rot. Bonds3

About 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 170410596) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID170410596
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2cccc(F)c2n2c(=S)[nH]nc12
InChIInChI=1S/C13H13FN4OS/c1-2-3-7-17-11(19)8-5-4-6-9(14)10(8)18-12(17)15-16-13(18)20/h4-6H,2-3,7H2,1H3,(H,16,20)
InChIKeyFDDPYUWPYHLSLA-UHFFFAOYSA-N
XLogP2.65
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 170410596) is 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2cccc(F)c2n2c(=S)[nH]nc12.
What is the InChIKey of 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FDDPYUWPYHLSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-2-3-7-17-11(19)8-5-4-6-9(14)10(8)18-12(17)15-16-13(18)20/h4-6H,2-3,7H2,1H3,(H,16,20).
What are the key properties of 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 292.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 170410596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).