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

C21H15ClN6O2 — CID 53131113

IUPAC2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1cccc(-c2noc(Cn3ncn4nc(-c5ccccc5Cl)cc4c3=O)n2)c1
InChIInChI=1S/C21H15ClN6O2/c1-13-5-4-6-14(9-13)20-24-19(30-26-20)11-27-21(29)18-10-17(25-28(18)12-23-27)15-7-2-3-8-16(15)22/h2-10,12H,11H2,1H3
InChIKeyOVIZVJISIDDWPB-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.62
Rot. Bonds4

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

2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 53131113) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID53131113
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1cccc(-c2noc(Cn3ncn4nc(-c5ccccc5Cl)cc4c3=O)n2)c1
InChIInChI=1S/C21H15ClN6O2/c1-13-5-4-6-14(9-13)20-24-19(30-26-20)11-27-21(29)18-10-17(25-28(18)12-23-27)15-7-2-3-8-16(15)22/h2-10,12H,11H2,1H3
InChIKeyOVIZVJISIDDWPB-UHFFFAOYSA-N
XLogP3.62
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylpyrazolo[1,5-a]pyrazin-4-one
CID 27372312
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
2-naphthalen-1-yl-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076279
6-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077316
6-(4-bromophenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077308
6-(3,4-dimethylphenyl)-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 27374986
2-(4-methylphenyl)-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53076177
5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 94820997
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-[(2-chlorophenoxy)methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 973552

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 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) is 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-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-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1cccc(-c2noc(Cn3ncn4nc(-c5ccccc5Cl)cc4c3=O)n2)c1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is OVIZVJISIDDWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c1-13-5-4-6-14(9-13)20-24-19(30-26-20)11-27-21(29)18-10-17(25-28(18)12-23-27)15-7-2-3-8-16(15)22/h2-10,12H,11H2,1H3.
What are the key properties of 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 418.84 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 53131113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).