2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

C14H10FN3OS — CID 7256656

IUPAC2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc(F)c2)nc2ccccn12
InChIInChI=1S/C14H10FN3OS/c15-11-5-3-4-10(8-11)9-20-13-16-12-6-1-2-7-18(12)14(19)17-13/h1-8H,9H2
InChIKeyLHQSROOFIMCOLM-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7256656) has the molecular formula C14H10FN3OS and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7256656
Molecular FormulaC14H10FN3OS
Molecular Weight287.32 g/mol
Exact Mass287.05
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2cccc(F)c2)nc2ccccn12
InChIInChI=1S/C14H10FN3OS/c15-11-5-3-4-10(8-11)9-20-13-16-12-6-1-2-7-18(12)14(19)17-13/h1-8H,9H2
InChIKeyLHQSROOFIMCOLM-UHFFFAOYSA-N
XLogP2.52
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (CID 7256656) is 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is O=c1nc(SCc2cccc(F)c2)nc2ccccn12.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is LHQSROOFIMCOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3OS/c15-11-5-3-4-10(8-11)9-20-13-16-12-6-1-2-7-18(12)14(19)17-13/h1-8H,9H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 287.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7256656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).