3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one

C8H7F3N4O2S — CID 171806827

IUPAC3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc2nc(SCC(F)(F)F)n(O)c(=O)n2n1
InChIInChI=1S/C8H7F3N4O2S/c1-4-2-5-12-6(18-3-8(9,10)11)15(17)7(16)14(5)13-4/h2,17H,3H2,1H3
InChIKeyDIAGNGFQLRXOLE-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.09
Rot. Bonds2

About 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one

3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806827) has the molecular formula C8H7F3N4O2S and a molecular weight of 280.23 g/mol. Its IUPAC name is 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806827
Molecular FormulaC8H7F3N4O2S
Molecular Weight280.23 g/mol
Exact Mass280.02
IUPAC Name3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc2nc(SCC(F)(F)F)n(O)c(=O)n2n1
InChIInChI=1S/C8H7F3N4O2S/c1-4-2-5-12-6(18-3-8(9,10)11)15(17)7(16)14(5)13-4/h2,17H,3H2,1H3
InChIKeyDIAGNGFQLRXOLE-UHFFFAOYSA-N
XLogP1.09
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806827) is 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1cc2nc(SCC(F)(F)F)n(O)c(=O)n2n1.
What is the InChIKey of 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is DIAGNGFQLRXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O2S/c1-4-2-5-12-6(18-3-8(9,10)11)15(17)7(16)14(5)13-4/h2,17H,3H2,1H3.
What are the key properties of 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one?
3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 280.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-methyl-2-(2,2,2-trifluoroethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).