2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one

C21H19FN6O2S — CID 75272040

IUPAC2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCSc1ccc(-c2noc(CN3N=CN4NC(c5ccc(F)cc5)CC4C3=O)n2)cc1
InChIInChI=1S/C21H19FN6O2S/c1-31-16-8-4-14(5-9-16)20-24-19(30-26-20)11-27-21(29)18-10-17(25-28(18)12-23-27)13-2-6-15(22)7-3-13/h2-9,12,17-18,25H,10-11H2,1H3
InChIKeyLNKBXYJLWUJQOO-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.20
Rot. Bonds5

About 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 75272040) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID75272040
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCSc1ccc(-c2noc(CN3N=CN4NC(c5ccc(F)cc5)CC4C3=O)n2)cc1
InChIInChI=1S/C21H19FN6O2S/c1-31-16-8-4-14(5-9-16)20-24-19(30-26-20)11-27-21(29)18-10-17(25-28(18)12-23-27)13-2-6-15(22)7-3-13/h2-9,12,17-18,25H,10-11H2,1H3
InChIKeyLNKBXYJLWUJQOO-UHFFFAOYSA-N
XLogP3.20
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one with MolForge

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Related Compounds

5-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-ethoxyphenyl)-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one
CID 75271392
2-(4-ethylphenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526492
2-(4-fluorophenyl)-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526534
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526559
2-(4-butoxyphenyl)-5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526476
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526415
(2S)-2-methyl-4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 95056407
4-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101054
2-(4-ethoxyphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526458
2-(3,4-dimethylphenyl)-5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526549
6-methyl-3-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-4-one
CID 95921537
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50965200

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one (CID 75272040) is 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one is CSc1ccc(-c2noc(CN3N=CN4NC(c5ccc(F)cc5)CC4C3=O)n2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is LNKBXYJLWUJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c1-31-16-8-4-14(5-9-16)20-24-19(30-26-20)11-27-21(29)18-10-17(25-28(18)12-23-27)13-2-6-15(22)7-3-13/h2-9,12,17-18,25H,10-11H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 438.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2,3,3a-tetrahydropyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 75272040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).