2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one

C24H17FN4O2S — CID 2412962

IUPAC2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nnc(SCc3ccc(F)cc3)o2)nn1Cc1ccccc1
InChIInChI=1S/C24H17FN4O2S/c25-18-12-10-17(11-13-18)15-32-24-27-26-22(31-24)21-19-8-4-5-9-20(19)23(30)29(28-21)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyWDQSNSDJBDDIJT-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.93
Rot. Bonds6

About 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one

2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 2412962) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID2412962
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC Name2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2nnc(SCc3ccc(F)cc3)o2)nn1Cc1ccccc1
InChIInChI=1S/C24H17FN4O2S/c25-18-12-10-17(11-13-18)15-32-24-27-26-22(31-24)21-19-8-4-5-9-20(19)23(30)29(28-21)14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyWDQSNSDJBDDIJT-UHFFFAOYSA-N
XLogP4.93
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 2412962) is 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is O=c1c2ccccc2c(-c2nnc(SCc3ccc(F)cc3)o2)nn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is WDQSNSDJBDDIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c25-18-12-10-17(11-13-18)15-32-24-27-26-22(31-24)21-19-8-4-5-9-20(19)23(30)29(28-21)14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 444.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 2412962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).