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

C14H11F4N5OS — CID 90242240

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCc1cc(F)c(-n2nnc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C14H11F4N5OS/c1-7-3-9(15)10(4-11(7)25-6-14(16,17)18)23-13(24)8-5-19-22(2)12(8)20-21-23/h3-5H,6H2,1-2H3
InChIKeyBIWJOMLKPAUWOH-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.62
Rot. Bonds3

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

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one (PubChem CID 90242240) has the molecular formula C14H11F4N5OS and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
PubChem CID90242240
Molecular FormulaC14H11F4N5OS
Molecular Weight373.34 g/mol
Exact Mass373.06
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one
SMILESCc1cc(F)c(-n2nnc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C14H11F4N5OS/c1-7-3-9(15)10(4-11(7)25-6-14(16,17)18)23-13(24)8-5-19-22(2)12(8)20-21-23/h3-5H,6H2,1-2H3
InChIKeyBIWJOMLKPAUWOH-UHFFFAOYSA-N
XLogP2.62
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one (CID 90242240) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one is Cc1cc(F)c(-n2nnc3c(cnn3C)c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
The InChIKey is BIWJOMLKPAUWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N5OS/c1-7-3-9(15)10(4-11(7)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-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one has a molecular weight of 373.34 g/mol, XLogP of 2.62, 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-trifluoroethylsulfanyl)phenyl]-7-methylpyrazolo[5,4-d]triazin-4-one is sourced from PubChem (CID 90242240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).