2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C20H13F4N5O2S — CID 135656100

IUPAC2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F4N5O2S/c21-13-5-1-11(2-6-13)15-9-25-29-17(15)27-18(28-19(29)31)32-10-16(30)26-14-7-3-12(4-8-14)20(22,23)24/h1-9H,10H2,(H,26,30)(H,27,28,31)
InChIKeyNOVYNKMRDGIXEJ-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.97
Rot. Bonds5

About 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 135656100) has the molecular formula C20H13F4N5O2S and a molecular weight of 463.42 g/mol. Its IUPAC name is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID135656100
Molecular FormulaC20H13F4N5O2S
Molecular Weight463.42 g/mol
Exact Mass463.07
IUPAC Name2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F4N5O2S/c21-13-5-1-11(2-6-13)15-9-25-29-17(15)27-18(28-19(29)31)32-10-16(30)26-14-7-3-12(4-8-14)20(22,23)24/h1-9H,10H2,(H,26,30)(H,27,28,31)
InChIKeyNOVYNKMRDGIXEJ-UHFFFAOYSA-N
XLogP3.97
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 135656100) is 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NOVYNKMRDGIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O2S/c21-13-5-1-11(2-6-13)15-9-25-29-17(15)27-18(28-19(29)31)32-10-16(30)26-14-7-3-12(4-8-14)20(22,23)24/h1-9H,10H2,(H,26,30)(H,27,28,31).
What are the key properties of 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 463.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135656100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).