3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one

C18H12F4N6OS — CID 118366777

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one
SMILESCc1cc(F)c(-n2nnc3nn(-c4cccnc4)cc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C18H12F4N6OS/c1-10-5-13(19)14(6-15(10)30-9-18(20,21)22)28-17(29)12-8-27(25-16(12)24-26-28)11-3-2-4-23-7-11/h2-8H,9H2,1H3
InChIKeyVEKBHOATIJQHMT-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.46
Rot. Bonds4

About 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one (PubChem CID 118366777) has the molecular formula C18H12F4N6OS and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one
PubChem CID118366777
Molecular FormulaC18H12F4N6OS
Molecular Weight436.39 g/mol
Exact Mass436.07
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one
SMILESCc1cc(F)c(-n2nnc3nn(-c4cccnc4)cc3c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C18H12F4N6OS/c1-10-5-13(19)14(6-15(10)30-9-18(20,21)22)28-17(29)12-8-27(25-16(12)24-26-28)11-3-2-4-23-7-11/h2-8H,9H2,1H3
InChIKeyVEKBHOATIJQHMT-UHFFFAOYSA-N
XLogP3.46
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one (CID 118366777) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one is Cc1cc(F)c(-n2nnc3nn(-c4cccnc4)cc3c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one?
The InChIKey is VEKBHOATIJQHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6OS/c1-10-5-13(19)14(6-15(10)30-9-18(20,21)22)28-17(29)12-8-27(25-16(12)24-26-28)11-3-2-4-23-7-11/h2-8H,9H2,1H3.
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one has a molecular weight of 436.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-6-pyridin-3-ylpyrazolo[3,4-d]triazin-4-one is sourced from PubChem (CID 118366777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).