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

C22H17FN6O5 — CID 95919385

IUPAC2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1cccc(-c2noc(Cn3nc4c(Oc5ccc(F)cc5)nccn4c3=O)n2)c1OC
InChIInChI=1S/C22H17FN6O5/c1-31-16-5-3-4-15(18(16)32-2)19-25-17(34-27-19)12-29-22(30)28-11-10-24-21(20(28)26-29)33-14-8-6-13(23)7-9-14/h3-11H,12H2,1-2H3
InChIKeyAKCPRISEYZHUEL-UHFFFAOYSA-N
MW464.41 g/mol
LogP2.94
Rot. Bonds7

About 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

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 (PubChem CID 95919385) has the molecular formula C22H17FN6O5 and a molecular weight of 464.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID95919385
Molecular FormulaC22H17FN6O5
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-8-(4-fluorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCOc1cccc(-c2noc(Cn3nc4c(Oc5ccc(F)cc5)nccn4c3=O)n2)c1OC
InChIInChI=1S/C22H17FN6O5/c1-31-16-5-3-4-15(18(16)32-2)19-25-17(34-27-19)12-29-22(30)28-11-10-24-21(20(28)26-29)33-14-8-6-13(23)7-9-14/h3-11H,12H2,1-2H3
InChIKeyAKCPRISEYZHUEL-UHFFFAOYSA-N
XLogP2.94
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

7-anilino-2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95920790
2-[8-(4-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95919372
4-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 95921477
1-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 53157884
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
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-(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
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3-methoxyphenyl)pyridazin-3-one
CID 27374332
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
2-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 95911504
3-[(4-fluorophenyl)methyl]-6-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 45499211
N-benzyl-N-ethyl-2-[8-(4-fluorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 95919353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-c2noc(Cn3nc4c(Oc5ccc(F)cc5)nccn4c3=O)n2)c1OC.
What is the InChIKey of 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?
The InChIKey is AKCPRISEYZHUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O5/c1-31-16-5-3-4-15(18(16)32-2)19-25-17(34-27-19)12-29-22(30)28-11-10-24-21(20(28)26-29)33-14-8-6-13(23)7-9-14/h3-11H,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 464.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95919385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).