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

C17H17FN4O2S — CID 171806569

IUPAC8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC3CCCO3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-10-14(11-4-6-12(18)7-5-11)15-19-16(20-17(23)22(15)21-10)25-9-13-3-2-8-24-13/h4-7,13H,2-3,8-9H2,1H3,(H,19,20,23)
InChIKeyRCRCSMGDFJHHRR-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.80
Rot. Bonds4

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

8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806569) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806569
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCC3CCCO3)nc2c1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN4O2S/c1-10-14(11-4-6-12(18)7-5-11)15-19-16(20-17(23)22(15)21-10)25-9-13-3-2-8-24-13/h4-7,13H,2-3,8-9H2,1H3,(H,19,20,23)
InChIKeyRCRCSMGDFJHHRR-UHFFFAOYSA-N
XLogP2.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 135954238
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
N-(2,4-difluorophenyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954229
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)-7-methylpyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 136949738
7-(4-fluorophenyl)-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 137241306
2-(1,1-difluoropropan-2-yloxy)-7-methyl-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806544
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
8-(2-fluorophenyl)-7-methyl-2-prop-2-ynylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806549
2-methylsulfanyl-7-[(1S)-1-phenylmethoxyethyl]-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806551

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806569) is 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCC3CCCO3)nc2c1-c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is RCRCSMGDFJHHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-10-14(11-4-6-12(18)7-5-11)15-19-16(20-17(23)22(15)21-10)25-9-13-3-2-8-24-13/h4-7,13H,2-3,8-9H2,1H3,(H,19,20,23).
What are the key properties of 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 360.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-methyl-2-(oxolan-2-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).