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

C22H18N6O2 — CID 53131099

IUPAC2-(2,4-dimethylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)no4)ncn3n2)c(C)c1
InChIInChI=1S/C22H18N6O2/c1-14-8-9-17(15(2)10-14)18-11-19-22(29)27(23-13-28(19)25-18)12-20-24-21(26-30-20)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyHSWJWTTYTCLBFK-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.27
Rot. Bonds4

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

2-(2,4-dimethylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 53131099) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-5-[(3-phenyl-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID53131099
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name2-(2,4-dimethylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)no4)ncn3n2)c(C)c1
InChIInChI=1S/C22H18N6O2/c1-14-8-9-17(15(2)10-14)18-11-19-22(29)27(23-13-28(19)25-18)12-20-24-21(26-30-20)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
InChIKeyHSWJWTTYTCLBFK-UHFFFAOYSA-N
XLogP3.27
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 53131113
5-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53076232
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 27372312
2-naphthalen-1-yl-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076279
5-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 45498884
5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372876
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27372325
2-(4-methylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076177
2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phthalazin-1-one
CID 47009329
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-5-[(3-phenyl-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 53131099) is 2-(2,4-dimethylphenyl)-5-[(3-phenyl-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-phenyl-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5)no4)ncn3n2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is HSWJWTTYTCLBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-14-8-9-17(15(2)10-14)18-11-19-22(29)27(23-13-28(19)25-18)12-20-24-21(26-30-20)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(2,4-dimethylphenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 398.43 g/mol, XLogP of 3.27, 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-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 53131099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).