3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one

C14H11F4N5O2S — CID 90242206

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCc1cc(F)c(-n2nnc3c(cnn3C)c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C14H11F4N5O2S/c1-7-3-9(15)10(4-11(7)26(25)6-14(16,17)18)23-13(24)8-5-19-22(2)12(8)20-21-23/h3-5H,6H2,1-2H3
InChIKeyDKWJVQFCJXOYLH-UHFFFAOYSA-N
MW389.33 g/mol
LogP1.63
Rot. Bonds3

About 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 90242206) has the molecular formula C14H11F4N5O2S and a molecular weight of 389.33 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID90242206
Molecular FormulaC14H11F4N5O2S
Molecular Weight389.33 g/mol
Exact Mass389.06
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCc1cc(F)c(-n2nnc3c(cnn3C)c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C14H11F4N5O2S/c1-7-3-9(15)10(4-11(7)26(25)6-14(16,17)18)23-13(24)8-5-19-22(2)12(8)20-21-23/h3-5H,6H2,1-2H3
InChIKeyDKWJVQFCJXOYLH-UHFFFAOYSA-N
XLogP1.63
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 90241465
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242012
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242161
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 90242215
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242232
3-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[3,4-d]triazin-4-one
CID 90242240
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 90242280
5-amino-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 90242688
N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-5-nitropyrazole-4-carboxamide
CID 90249103
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethanesulfinyl)phenyl]-2-(pyridin-3-yl)-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 91885605
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[3,4-d]pyrimidin-4-one
CID 118366771
3-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one
CID 118366777

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 90242206) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cc1cc(F)c(-n2nnc3c(cnn3C)c2=O)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is DKWJVQFCJXOYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5O2S/c1-7-3-9(15)10(4-11(7)26(25)6-14(16,17)18)23-13(24)8-5-19-22(2)12(8)20-21-23/h3-5H,6H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 389.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 90242206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).