7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H13FN4OS — CID 162654583

IUPAC7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2cc(F)ccc2n2c(SC)nnc12
InChIInChI=1S/C13H13FN4OS/c1-3-6-17-11(19)9-7-8(14)4-5-10(9)18-12(17)15-16-13(18)20-2/h4-5,7H,3,6H2,1-2H3
InChIKeyWDDVKESXYYVHRR-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.32
Rot. Bonds3

About 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 162654583) has the molecular formula C13H13FN4OS and a molecular weight of 292.34 g/mol. Its IUPAC name is 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID162654583
Molecular FormulaC13H13FN4OS
Molecular Weight292.34 g/mol
Exact Mass292.08
IUPAC Name7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCn1c(=O)c2cc(F)ccc2n2c(SC)nnc12
InChIInChI=1S/C13H13FN4OS/c1-3-6-17-11(19)9-7-8(14)4-5-10(9)18-12(17)15-16-13(18)20-2/h4-5,7H,3,6H2,1-2H3
InChIKeyWDDVKESXYYVHRR-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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Related Compounds

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CID 649447
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CID 653168
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CID 654449
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CID 969752
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CID 1446120
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CID 2090922
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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 162654583) is 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2cc(F)ccc2n2c(SC)nnc12.
What is the InChIKey of 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WDDVKESXYYVHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS/c1-3-6-17-11(19)9-7-8(14)4-5-10(9)18-12(17)15-16-13(18)20-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
7-fluoro-1-methylsulfanyl-4-propyl-[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 7-fluoro-1-methylsulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 162654583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).