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

C15H13F3N4OS — CID 171806574

IUPAC2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCCC(F)F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C15H13F3N4OS/c1-8-12(9-2-4-10(16)5-3-9)13-19-14(24-7-6-11(17)18)20-15(23)22(13)21-8/h2-5,11H,6-7H2,1H3,(H,19,20,23)
InChIKeyKDRFOONRRKIMAX-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.28
Rot. Bonds5

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

2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806574) has the molecular formula C15H13F3N4OS and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806574
Molecular FormulaC15H13F3N4OS
Molecular Weight354.36 g/mol
Exact Mass354.08
IUPAC Name2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCCC(F)F)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C15H13F3N4OS/c1-8-12(9-2-4-10(16)5-3-9)13-19-14(24-7-6-11(17)18)20-15(23)22(13)21-8/h2-5,11H,6-7H2,1H3,(H,19,20,23)
InChIKeyKDRFOONRRKIMAX-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[[4-oxo-7-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245282
2-methyl-7-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 135590621
7-methyl-8-phenyl-2,2-bis(trifluoromethyl)-2,3-dihydropyrazolo[1,5-a][1,3,5]triazin-4(1H)-one
CID 1242571
N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
5-chloro-6-[[7-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136224176
7-methyl-2,8-diphenyl-1H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 166606433
5-amino-N,3-dimethyl-4-phenylpyrazole-1-carboxamide
CID 13835009
S-methyl 5-amino-3-methyl-4-phenylpyrazole-1-carbothioate
CID 13835021
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[1-(2,6-difluorophenyl)ethylsulfanyl]acetamide
CID 48058298
N-(2-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954226
N-(3-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954227
N-(4-fluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954228

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806574) is 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCCC(F)F)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is KDRFOONRRKIMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4OS/c1-8-12(9-2-4-10(16)5-3-9)13-19-14(24-7-6-11(17)18)20-15(23)22(13)21-8/h2-5,11H,6-7H2,1H3,(H,19,20,23).
What are the key properties of 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 354.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfanyl)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).