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

C8H7F3N4OS — CID 171807000

IUPAC7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc2nc(SCC(F)(F)F)[nH]c(=O)n2n1
InChIInChI=1S/C8H7F3N4OS/c1-4-2-5-12-6(17-3-8(9,10)11)13-7(16)15(5)14-4/h2H,3H2,1H3,(H,12,13,16)
InChIKeyPCGKAITURMDQHY-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.38
Rot. Bonds2

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

7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807000) has the molecular formula C8H7F3N4OS and a molecular weight of 264.23 g/mol. Its IUPAC name is 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807000
Molecular FormulaC8H7F3N4OS
Molecular Weight264.23 g/mol
Exact Mass264.03
IUPAC Name7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc2nc(SCC(F)(F)F)[nH]c(=O)n2n1
InChIInChI=1S/C8H7F3N4OS/c1-4-2-5-12-6(17-3-8(9,10)11)13-7(16)15(5)14-4/h2H,3H2,1H3,(H,12,13,16)
InChIKeyPCGKAITURMDQHY-UHFFFAOYSA-N
XLogP1.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807000) is 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1cc2nc(SCC(F)(F)F)[nH]c(=O)n2n1.
What is the InChIKey of 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is PCGKAITURMDQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4OS/c1-4-2-5-12-6(17-3-8(9,10)11)13-7(16)15(5)14-4/h2H,3H2,1H3,(H,12,13,16).
What are the key properties of 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 264.23 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).