3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C13H11FN4OS — CID 135436960

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12
InChIInChI=1S/C13H11FN4OS/c1-8-5-11(19)15-12-16-17-13(18(8)12)20-7-9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H,15,16,19)
InChIKeyUQKPMZMMMBXUHS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.16
Rot. Bonds3

About 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135436960) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135436960
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12
InChIInChI=1S/C13H11FN4OS/c1-8-5-11(19)15-12-16-17-13(18(8)12)20-7-9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H,15,16,19)
InChIKeyUQKPMZMMMBXUHS-UHFFFAOYSA-N
XLogP2.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135436960) is 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is UQKPMZMMMBXUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-8-5-11(19)15-12-16-17-13(18(8)12)20-7-9-3-2-4-10(14)6-9/h2-6H,7H2,1H3,(H,15,16,19).
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 290.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135436960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).