3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C19H12ClFN4O2S — CID 50804854

IUPAC3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)c1ccccc1Cl
InChIInChI=1S/C19H12ClFN4O2S/c20-15-7-2-1-6-14(15)16(26)11-28-19-23-22-17-18(27)24(8-9-25(17)19)13-5-3-4-12(21)10-13/h1-10H,11H2
InChIKeyUSDQROWPDHHERB-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.65
Rot. Bonds5

About 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804854) has the molecular formula C19H12ClFN4O2S and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804854
Molecular FormulaC19H12ClFN4O2S
Molecular Weight414.85 g/mol
Exact Mass414.04
IUPAC Name3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESO=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)c1ccccc1Cl
InChIInChI=1S/C19H12ClFN4O2S/c20-15-7-2-1-6-14(15)16(26)11-28-19-23-22-17-18(27)24(8-9-25(17)19)13-5-3-4-12(21)10-13/h1-10H,11H2
InChIKeyUSDQROWPDHHERB-UHFFFAOYSA-N
XLogP3.65
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804854) is 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is O=C(CSc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)c1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is USDQROWPDHHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2S/c20-15-7-2-1-6-14(15)16(26)11-28-19-23-22-17-18(27)24(8-9-25(17)19)13-5-3-4-12(21)10-13/h1-10H,11H2.
What are the key properties of 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 414.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).