3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H15FN4OS — CID 50804943

IUPAC3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC=Cc1ccc(CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1
InChIInChI=1S/C20H15FN4OS/c1-2-14-3-5-15(6-4-14)13-27-20-23-22-18-19(26)24(11-12-25(18)20)17-9-7-16(21)8-10-17/h2-12H,1,13H2
InChIKeyUHYXZRUFFOMVJS-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.95
Rot. Bonds5

About 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804943) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804943
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC=Cc1ccc(CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1
InChIInChI=1S/C20H15FN4OS/c1-2-14-3-5-15(6-4-14)13-27-20-23-22-18-19(26)24(11-12-25(18)20)17-9-7-16(21)8-10-17/h2-12H,1,13H2
InChIKeyUHYXZRUFFOMVJS-UHFFFAOYSA-N
XLogP3.95
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804943) is 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C=Cc1ccc(CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is UHYXZRUFFOMVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS/c1-2-14-3-5-15(6-4-14)13-27-20-23-22-18-19(26)24(11-12-25(18)20)17-9-7-16(21)8-10-17/h2-12H,1,13H2.
What are the key properties of 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 378.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methylsulfanyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).