3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C13H9F3N4O2S — CID 140613163

IUPAC3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1[nH]ccn2c(SCc3ccccc3OC(F)(F)F)nnc12
InChIInChI=1S/C13H9F3N4O2S/c14-13(15,16)22-9-4-2-1-3-8(9)7-23-12-19-18-10-11(21)17-5-6-20(10)12/h1-6H,7H2,(H,17,21)
InChIKeyFSLRZKSTYAQEQE-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.61
Rot. Bonds4

About 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 140613163) has the molecular formula C13H9F3N4O2S and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID140613163
Molecular FormulaC13H9F3N4O2S
Molecular Weight342.30 g/mol
Exact Mass342.04
IUPAC Name3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=c1[nH]ccn2c(SCc3ccccc3OC(F)(F)F)nnc12
InChIInChI=1S/C13H9F3N4O2S/c14-13(15,16)22-9-4-2-1-3-8(9)7-23-12-19-18-10-11(21)17-5-6-20(10)12/h1-6H,7H2,(H,17,21)
InChIKeyFSLRZKSTYAQEQE-UHFFFAOYSA-N
XLogP2.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 140613163) is 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=c1[nH]ccn2c(SCc3ccccc3OC(F)(F)F)nnc12.
What is the InChIKey of 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is FSLRZKSTYAQEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2S/c14-13(15,16)22-9-4-2-1-3-8(9)7-23-12-19-18-10-11(21)17-5-6-20(10)12/h1-6H,7H2,(H,17,21).
What are the key properties of 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 342.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 140613163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).