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

C16H12F3N3OS — CID 2768981

IUPAC9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SCc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H12F3N3OS/c1-10-4-3-7-22-13(10)20-14(21-15(22)23)24-9-11-5-2-6-12(8-11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyNDXHHGZAEHJODO-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.71
Rot. Bonds3

About 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one

9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 2768981) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID2768981
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1cccn2c(=O)nc(SCc3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C16H12F3N3OS/c1-10-4-3-7-22-13(10)20-14(21-15(22)23)24-9-11-5-2-6-12(8-11)16(17,18)19/h2-8H,9H2,1H3
InChIKeyNDXHHGZAEHJODO-UHFFFAOYSA-N
XLogP3.71
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one (CID 2768981) is 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is Cc1cccn2c(=O)nc(SCc3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is NDXHHGZAEHJODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-10-4-3-7-22-13(10)20-14(21-15(22)23)24-9-11-5-2-6-12(8-11)16(17,18)19/h2-8H,9H2,1H3.
What are the key properties of 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one?
9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 351.35 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 2768981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).