4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H13FN4OS — CID 170519671

IUPAC4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCSc1nnc2n(CC)c(=O)c3cccc(F)c3n12
InChIInChI=1S/C13H13FN4OS/c1-3-17-11(19)8-6-5-7-9(14)10(8)18-12(17)15-16-13(18)20-4-2/h5-7H,3-4H2,1-2H3
InChIKeyYGKCDPPRFIUUFG-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.32
Rot. Bonds3

About 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 170519671) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID170519671
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCSc1nnc2n(CC)c(=O)c3cccc(F)c3n12
InChIInChI=1S/C13H13FN4OS/c1-3-17-11(19)8-6-5-7-9(14)10(8)18-12(17)15-16-13(18)20-4-2/h5-7H,3-4H2,1-2H3
InChIKeyYGKCDPPRFIUUFG-UHFFFAOYSA-N
XLogP2.32
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 170519671) is 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCSc1nnc2n(CC)c(=O)c3cccc(F)c3n12.
What is the InChIKey of 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YGKCDPPRFIUUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-3-17-11(19)8-6-5-7-9(14)10(8)18-12(17)15-16-13(18)20-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 292.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 170519671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).