8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C15H10F6N4OS — CID 171807004

IUPAC8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC(F)(F)C(F)(F)F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C15H10F6N4OS/c1-7-10(8-2-4-9(16)5-3-8)11-22-12(23-13(26)25(11)24-7)27-6-14(17,18)15(19,20)21/h2-5H,6H2,1H3,(H,22,23,26)
InChIKeyBSVSKIGRYUZKFB-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.82
Rot. Bonds4

About 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171807004) has the molecular formula C15H10F6N4OS and a molecular weight of 408.33 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171807004
Molecular FormulaC15H10F6N4OS
Molecular Weight408.33 g/mol
Exact Mass408.05
IUPAC Name8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC(F)(F)C(F)(F)F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C15H10F6N4OS/c1-7-10(8-2-4-9(16)5-3-8)11-22-12(23-13(26)25(11)24-7)27-6-14(17,18)15(19,20)21/h2-5H,6H2,1H3,(H,22,23,26)
InChIKeyBSVSKIGRYUZKFB-UHFFFAOYSA-N
XLogP3.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807112
8-(4-fluorophenyl)-7-methyl-2-(1,3-oxazol-5-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 174289266
7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806639
2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-8-(4-methylphenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949713
8-(4-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949773
8-(4-chlorophenyl)-7-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949761
8-(4-bromophenyl)-7-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949785
7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949687
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089
2-[(4-chlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949680
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949765
8-(4-chlorophenyl)-7-methyl-2-(1-phenylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949750

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171807004) is 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCC(F)(F)C(F)(F)F)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is BSVSKIGRYUZKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4OS/c1-7-10(8-2-4-9(16)5-3-8)11-22-12(23-13(26)25(11)24-7)27-6-14(17,18)15(19,20)21/h2-5H,6H2,1H3,(H,22,23,26).
What are the key properties of 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 408.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171807004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).