4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C23H23FN4O2S — CID 20942333

IUPAC4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCC(C)(C)c1ccc(OCCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)cc1
InChIInChI=1S/C23H23FN4O2S/c1-23(2,3)15-8-10-16(11-9-15)30-12-13-31-22-26-21(17-6-4-5-7-18(17)24)25-19-14-20(29)27-28(19)22/h4-11,14H,12-13H2,1-3H3,(H,27,29)
InChIKeyHMUOLFHLESJZDN-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.69
Rot. Bonds6

About 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 20942333) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID20942333
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCC(C)(C)c1ccc(OCCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)cc1
InChIInChI=1S/C23H23FN4O2S/c1-23(2,3)15-8-10-16(11-9-15)30-12-13-31-22-26-21(17-6-4-5-7-18(17)24)25-19-14-20(29)27-28(19)22/h4-11,14H,12-13H2,1-3H3,(H,27,29)
InChIKeyHMUOLFHLESJZDN-UHFFFAOYSA-N
XLogP4.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942185
2-(4-tert-butylphenyl)-4-[(4-ethylphenoxy)methylsulfanyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 140876442
4-[2-(2-methoxy-4-methylphenoxy)ethylsulfanyl]-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 20942184
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135416153
(4-methylphenyl) 2-[(7-oxo-2-phenyl-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl)sulfanyl]acetate
CID 46322318
2-(4-tert-butylphenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 46337803
2-(4-tert-butylphenyl)-4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 92724234
2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)butyl]-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 157442553
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685035
2-(4-tert-butylphenyl)-4-[4-(4-chloro-3-methylphenoxy)-2,4-dimethylpentan-2-yl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
CID 134603529
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136686722
2-[[2-(4-ethoxyphenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46337962

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 20942333) is 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is CC(C)(C)c1ccc(OCCSc2nc(-c3ccccc3F)nc3cc(=O)[nH]n23)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is HMUOLFHLESJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-23(2,3)15-8-10-16(11-9-15)30-12-13-31-22-26-21(17-6-4-5-7-18(17)24)25-19-14-20(29)27-28(19)22/h4-11,14H,12-13H2,1-3H3,(H,27,29).
What are the key properties of 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 438.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenoxy)ethylsulfanyl]-2-(2-fluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 20942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).