2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

C22H17FN6O2 — CID 53131101

IUPAC2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(F)cc5)no4)ncn3n2)c(C)c1
InChIInChI=1S/C22H17FN6O2/c1-13-3-8-17(14(2)9-13)18-10-19-22(30)28(24-12-29(19)26-18)11-20-25-21(27-31-20)15-4-6-16(23)7-5-15/h3-10,12H,11H2,1-2H3
InChIKeyHIACWJWKFKJGAP-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.41
Rot. Bonds4

About 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 53131101) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID53131101
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(F)cc5)no4)ncn3n2)c(C)c1
InChIInChI=1S/C22H17FN6O2/c1-13-3-8-17(14(2)9-13)18-10-19-22(30)28(24-12-29(19)26-18)11-20-25-21(27-31-20)15-4-6-16(23)7-5-15/h3-10,12H,11H2,1-2H3
InChIKeyHIACWJWKFKJGAP-UHFFFAOYSA-N
XLogP3.41
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 53131101) is 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(F)cc5)no4)ncn3n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is HIACWJWKFKJGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c1-13-3-8-17(14(2)9-13)18-10-19-22(30)28(24-12-29(19)26-18)11-20-25-21(27-31-20)15-4-6-16(23)7-5-15/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 416.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 53131101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).