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

C20H15F3N4OS — CID 136949687

IUPAC7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccc(C(F)(F)F)c3)nc2c1-c1ccccc1
InChIInChI=1S/C20H15F3N4OS/c1-12-16(14-7-3-2-4-8-14)17-24-18(25-19(28)27(17)26-12)29-11-13-6-5-9-15(10-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,25,28)
InChIKeyGCTXHNGBSUOAAO-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.70
Rot. Bonds4

About 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 136949687) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID136949687
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1nn2c(=O)[nH]c(SCc3cccc(C(F)(F)F)c3)nc2c1-c1ccccc1
InChIInChI=1S/C20H15F3N4OS/c1-12-16(14-7-3-2-4-8-14)17-24-18(25-19(28)27(17)26-12)29-11-13-6-5-9-15(10-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,25,28)
InChIKeyGCTXHNGBSUOAAO-UHFFFAOYSA-N
XLogP4.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 136949687) is 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1nn2c(=O)[nH]c(SCc3cccc(C(F)(F)F)c3)nc2c1-c1ccccc1.
What is the InChIKey of 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is GCTXHNGBSUOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-12-16(14-7-3-2-4-8-14)17-24-18(25-19(28)27(17)26-12)29-11-13-6-5-9-15(10-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,25,28).
What are the key properties of 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 416.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 136949687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).