8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H13F3N4OS — CID 136949566

IUPAC8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)14-8-4-5-12(9-14)11-28-17-24-16-15(13-6-2-1-3-7-13)10-23-26(16)18(27)25-17/h1-10H,11H2,(H,24,25,27)
InChIKeyJUHLDLKPVJIJMW-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.40
Rot. Bonds4

About 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949566) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949566
Molecular FormulaC19H13F3N4OS
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC Name8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)cnn12
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)14-8-4-5-12(9-14)11-28-17-24-16-15(13-6-2-1-3-7-13)10-23-26(16)18(27)25-17/h1-10H,11H2,(H,24,25,27)
InChIKeyJUHLDLKPVJIJMW-UHFFFAOYSA-N
XLogP4.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949566) is 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)cnn12.
What is the InChIKey of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is JUHLDLKPVJIJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c20-19(21,22)14-8-4-5-12(9-14)11-28-17-24-16-15(13-6-2-1-3-7-13)10-23-26(16)18(27)25-17/h1-10H,11H2,(H,24,25,27).
What are the key properties of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 402.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).