N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

C22H20FN5O4S — CID 50804670

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)c1OC
InChIInChI=1S/C22H20FN5O4S/c1-31-17-5-3-4-14(19(17)32-2)12-24-18(29)13-33-22-26-25-20-21(30)27(10-11-28(20)22)16-8-6-15(23)7-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyGUNKKONZHJMDGG-UHFFFAOYSA-N
MW469.50 g/mol
LogP2.44
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (PubChem CID 50804670) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
PubChem CID50804670
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)c1OC
InChIInChI=1S/C22H20FN5O4S/c1-31-17-5-3-4-14(19(17)32-2)12-24-18(29)13-33-22-26-25-20-21(30)27(10-11-28(20)22)16-8-6-15(23)7-9-16/h3-11H,12-13H2,1-2H3,(H,24,29)
InChIKeyGUNKKONZHJMDGG-UHFFFAOYSA-N
XLogP2.44
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46858826
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
N-[(4-methoxyphenyl)methyl]-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804904
N-[(2,3-dimethoxyphenyl)methyl]-2-[[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetamide
CID 50786449
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 50806503
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 17344823
7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804748
3-[7-(3,5-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 20949103
2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50806454
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804625
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806257
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide (CID 50804670) is N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is COc1cccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
The InChIKey is GUNKKONZHJMDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-31-17-5-3-4-14(19(17)32-2)12-24-18(29)13-33-22-26-25-20-21(30)27(10-11-28(20)22)16-8-6-15(23)7-9-16/h3-11H,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide has a molecular weight of 469.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 50804670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).