8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C22H17FN6O2S — CID 95919817

IUPAC8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCc1ccccc1Sc1nccn2c(=O)n(Cc3nc(-c4cccc(F)c4)no3)nc12
InChIInChI=1S/C22H17FN6O2S/c1-2-14-6-3-4-9-17(14)32-21-20-26-29(22(30)28(20)11-10-24-21)13-18-25-19(27-31-18)15-7-5-8-16(23)12-15/h3-12H,2,13H2,1H3
InChIKeyFHDRCXLYISTWGP-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.84
Rot. Bonds6

About 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 95919817) has the molecular formula C22H17FN6O2S and a molecular weight of 448.48 g/mol. Its IUPAC name is 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919817
Molecular FormulaC22H17FN6O2S
Molecular Weight448.48 g/mol
Exact Mass448.11
IUPAC Name8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCc1ccccc1Sc1nccn2c(=O)n(Cc3nc(-c4cccc(F)c4)no3)nc12
InChIInChI=1S/C22H17FN6O2S/c1-2-14-6-3-4-9-17(14)32-21-20-26-29(22(30)28(20)11-10-24-21)13-18-25-19(27-31-18)15-7-5-8-16(23)12-15/h3-12H,2,13H2,1H3
InChIKeyFHDRCXLYISTWGP-UHFFFAOYSA-N
XLogP3.84
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

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Related Compounds

2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(3-fluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919712
8-(3-fluorophenyl)sulfanyl-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95922236
2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53142057
3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methylpyrimidin-4-one
CID 95921539
8-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919975
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919385
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
5-[[3-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]sulfanylmethyl]-3-(3-fluorophenyl)-1,2,4-oxadiazole
CID 95919322
N-(2-ethylphenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100754661
N-(4-ethylphenyl)-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 50759789
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 95919817) is 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCc1ccccc1Sc1nccn2c(=O)n(Cc3nc(-c4cccc(F)c4)no3)nc12.
What is the InChIKey of 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is FHDRCXLYISTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2S/c1-2-14-6-3-4-9-17(14)32-21-20-26-29(22(30)28(20)11-10-24-21)13-18-25-19(27-31-18)15-7-5-8-16(23)12-15/h3-12H,2,13H2,1H3.
What are the key properties of 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 448.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylphenyl)sulfanyl-2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 95919817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).