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

C15H17FN4OS — CID 170410660

IUPAC4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2cccc(F)c2n2c(SCC)nnc12
InChIInChI=1S/C15H17FN4OS/c1-3-5-9-19-13(21)10-7-6-8-11(16)12(10)20-14(19)17-18-15(20)22-4-2/h6-8H,3-5,9H2,1-2H3
InChIKeyJBZOZFAZTYGIBQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.10
Rot. Bonds5

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

4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 170410660) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID170410660
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCn1c(=O)c2cccc(F)c2n2c(SCC)nnc12
InChIInChI=1S/C15H17FN4OS/c1-3-5-9-19-13(21)10-7-6-8-11(16)12(10)20-14(19)17-18-15(20)22-4-2/h6-8H,3-5,9H2,1-2H3
InChIKeyJBZOZFAZTYGIBQ-UHFFFAOYSA-N
XLogP3.10
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170519671
9-fluoro-4-propyl-1-(trideuteriomethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170519685
4-butyl-9-fluoro-1-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 170410596
4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 41335382
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005
4-butyl-1-(pyridin-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 17415557
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
4-butyl-1-[(2-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7685048
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-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 170410660) is 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCn1c(=O)c2cccc(F)c2n2c(SCC)nnc12.
What is the InChIKey of 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is JBZOZFAZTYGIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-3-5-9-19-13(21)10-7-6-8-11(16)12(10)20-14(19)17-18-15(20)22-4-2/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 320.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-ethylsulfanyl-9-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 170410660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).