2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

C14H7F4N5OS — CID 166366757

IUPAC2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]c(SCc3ccc(F)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C14H7F4N5OS/c15-10-2-1-7(3-9(10)14(16,17)18)6-25-12-21-11-8(4-19)5-20-23(11)13(24)22-12/h1-3,5H,6H2,(H,21,22,24)
InChIKeyMKOCMUPKJGXYIN-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.74
Rot. Bonds3

About 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (PubChem CID 166366757) has the molecular formula C14H7F4N5OS and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.

Molecular Properties

Compound Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
PubChem CID166366757
Molecular FormulaC14H7F4N5OS
Molecular Weight369.30 g/mol
Exact Mass369.03
IUPAC Name2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILESN#Cc1cnn2c(=O)[nH]c(SCc3ccc(F)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C14H7F4N5OS/c15-10-2-1-7(3-9(10)14(16,17)18)6-25-12-21-11-8(4-19)5-20-23(11)13(24)22-12/h1-3,5H,6H2,(H,21,22,24)
InChIKeyMKOCMUPKJGXYIN-UHFFFAOYSA-N
XLogP2.74
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The IUPAC name of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile (CID 166366757) is 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile.
What is the SMILES notation for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The canonical SMILES for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is N#Cc1cnn2c(=O)[nH]c(SCc3ccc(F)c(C(F)(F)F)c3)nc12.
What is the InChIKey of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
The InChIKey is MKOCMUPKJGXYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N5OS/c15-10-2-1-7(3-9(10)14(16,17)18)6-25-12-21-11-8(4-19)5-20-23(11)13(24)22-12/h1-3,5H,6H2,(H,21,22,24).
What are the key properties of 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile?
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile has a molecular weight of 369.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile is sourced from PubChem (CID 166366757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).