2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H20FN5O2S — CID 53142057

IUPAC2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1ccccc1Sc1nccn2c(=O)n(CC(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H20FN5O2S/c1-2-16-5-3-4-6-18(16)31-21-20-26-28(22(30)27(20)12-11-24-21)14-19(29)25-13-15-7-9-17(23)10-8-15/h3-12H,2,13-14H2,1H3,(H,25,29)
InChIKeyAOEKWSWMLAERPW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.06
Rot. Bonds7

About 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 53142057) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID53142057
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCc1ccccc1Sc1nccn2c(=O)n(CC(=O)NCc3ccc(F)cc3)nc12
InChIInChI=1S/C22H20FN5O2S/c1-2-16-5-3-4-6-18(16)31-21-20-26-28(22(30)27(20)12-11-24-21)14-19(29)25-13-15-7-9-17(23)10-8-15/h3-12H,2,13-14H2,1H3,(H,25,29)
InChIKeyAOEKWSWMLAERPW-UHFFFAOYSA-N
XLogP3.06
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-ethylphenyl)methyl]acetamide
CID 51369900
N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 53141991
2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53141910
N-[(4-fluorophenyl)methyl]-2-(3-oxo-5-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 16675303
2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide
CID 51364853
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
N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364860
N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 95919544
N-[(4-fluorophenyl)methyl]-2-(5,7,8-trimethyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 71802549
N-(2,6-dimethylphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364852
2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95919671
2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95183081

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 53142057) is 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)NCc3ccc(F)cc3)nc12.
What is the InChIKey of 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is AOEKWSWMLAERPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-2-16-5-3-4-6-18(16)31-21-20-26-28(22(30)27(20)12-11-24-21)14-19(29)25-13-15-7-9-17(23)10-8-15/h3-12H,2,13-14H2,1H3,(H,25,29).
What are the key properties of 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 53142057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).