2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

C15H12FN3OS — CID 7259348

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SCc3cccc(F)c3)nc12
InChIInChI=1S/C15H12FN3OS/c1-10-4-3-7-19-13(10)17-14(18-15(19)20)21-9-11-5-2-6-12(16)8-11/h2-8H,9H2,1H3
InChIKeyBUDSYDWLINFDSQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.83
Rot. Bonds3

About 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259348) has the molecular formula C15H12FN3OS and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259348
Molecular FormulaC15H12FN3OS
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SCc3cccc(F)c3)nc12
InChIInChI=1S/C15H12FN3OS/c1-10-4-3-7-19-13(10)17-14(18-15(19)20)21-9-11-5-2-6-12(16)8-11/h2-8H,9H2,1H3
InChIKeyBUDSYDWLINFDSQ-UHFFFAOYSA-N
XLogP2.83
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.83
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]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7259348) is 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one is Cc1cccn2c(=O)nc(SCc3cccc(F)c3)nc12.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is BUDSYDWLINFDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3OS/c1-10-4-3-7-19-13(10)17-14(18-15(19)20)21-9-11-5-2-6-12(16)8-11/h2-8H,9H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 301.35 g/mol, XLogP of 2.83, 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]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).