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

C15H10F3N3OS — CID 7256665

IUPAC2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccn12
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)11-6-4-10(5-7-11)9-23-13-19-12-3-1-2-8-21(12)14(22)20-13/h1-8H,9H2
InChIKeyDKXWKVAZRPLCKG-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.40
Rot. Bonds3

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

2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7256665) has the molecular formula C15H10F3N3OS and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7256665
Molecular FormulaC15H10F3N3OS
Molecular Weight337.33 g/mol
Exact Mass337.05
IUPAC Name2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccn12
InChIInChI=1S/C15H10F3N3OS/c16-15(17,18)11-6-4-10(5-7-11)9-23-13-19-12-3-1-2-8-21(12)14(22)20-13/h1-8H,9H2
InChIKeyDKXWKVAZRPLCKG-UHFFFAOYSA-N
XLogP3.40
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-Methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 2768971
2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 1473387
2-[(3-Fluorophenyl)methylsulfanyl]-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259348
7-Chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259458
2-(benzylsulfanyl)-4H-pyrido[1,2-a][1,3,5]triazin-4-one
CID 1473381
2-(phenethylthio)-4H-pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256677
2-(cinnamylthio)-9-methyl-4H-pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259254
9-methyl-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-pyrido[1,2-a][1,3,5]triazin-4-one
CID 2768981
7-methyl-2-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-pyrido[1,2-a][1,3,5]triazin-4-one
CID 2769001
2-[(3-Fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256656
2-[(4-Fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256657
2-[(2-Fluorophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256667

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (CID 7256665) is 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is O=c1nc(SCc2ccc(C(F)(F)F)cc2)nc2ccccn12.
What is the InChIKey of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is DKXWKVAZRPLCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3OS/c16-15(17,18)11-6-4-10(5-7-11)9-23-13-19-12-3-1-2-8-21(12)14(22)20-13/h1-8H,9H2.
What are the key properties of 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 337.33 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7256665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).