2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C21H18FN5O2S — CID 20942575

IUPAC2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)NCCc1ccccc1
InChIInChI=1S/C21H18FN5O2S/c22-16-9-5-4-8-15(16)20-24-17-12-18(28)26-27(17)21(25-20)30-13-19(29)23-11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,29)(H,26,28)
InChIKeyZFLIIFFKQQZCLM-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.67
Rot. Bonds7

About 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 20942575) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID20942575
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)NCCc1ccccc1
InChIInChI=1S/C21H18FN5O2S/c22-16-9-5-4-8-15(16)20-24-17-12-18(28)26-27(17)21(25-20)30-13-19(29)23-11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,29)(H,26,28)
InChIKeyZFLIIFFKQQZCLM-UHFFFAOYSA-N
XLogP2.67
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 20942575) is 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12)NCCc1ccccc1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is ZFLIIFFKQQZCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c22-16-9-5-4-8-15(16)20-24-17-12-18(28)26-27(17)21(25-20)30-13-19(29)23-11-10-14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,29)(H,26,28).
What are the key properties of 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 20942575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).