2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C21H15FN6O2S — CID 50786637

IUPAC2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1cccc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5ccc(F)cc5)nn34)n2)c1
InChIInChI=1S/C21H15FN6O2S/c1-12-3-2-4-14(9-12)19-23-18(30-27-19)11-31-21-25-24-20(29)17-10-16(26-28(17)21)13-5-7-15(22)8-6-13/h2-10H,11H2,1H3,(H,24,29)
InChIKeyGDRARCRTYBJYET-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.87
Rot. Bonds5

About 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 50786637) has the molecular formula C21H15FN6O2S and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID50786637
Molecular FormulaC21H15FN6O2S
Molecular Weight434.46 g/mol
Exact Mass434.10
IUPAC Name2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCc1cccc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5ccc(F)cc5)nn34)n2)c1
InChIInChI=1S/C21H15FN6O2S/c1-12-3-2-4-14(9-12)19-23-18(30-27-19)11-31-21-25-24-20(29)17-10-16(26-28(17)21)13-5-7-15(22)8-6-13/h2-10H,11H2,1H3,(H,24,29)
InChIKeyGDRARCRTYBJYET-UHFFFAOYSA-N
XLogP3.87
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 50786637) is 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is Cc1cccc(-c2noc(CSc3n[nH]c(=O)c4cc(-c5ccc(F)cc5)nn34)n2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is GDRARCRTYBJYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O2S/c1-12-3-2-4-14(9-12)19-23-18(30-27-19)11-31-21-25-24-20(29)17-10-16(26-28(17)21)13-5-7-15(22)8-6-13/h2-10H,11H2,1H3,(H,24,29).
What are the key properties of 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 434.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 50786637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).