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

C25H18ClFN4O2S — CID 60558509

IUPAC2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H18ClFN4O2S/c1-15(17-11-12-21(27)20(26)13-17)34-25-29-28-23(33-25)22-18-9-5-6-10-19(18)24(32)31(30-22)14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3
InChIKeyPRJNUMJTBITQJD-UHFFFAOYSA-N
MW492.96 g/mol
LogP6.14
Rot. Bonds6

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

2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 60558509) has the molecular formula C25H18ClFN4O2S and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID60558509
Molecular FormulaC25H18ClFN4O2S
Molecular Weight492.96 g/mol
Exact Mass492.08
IUPAC Name2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESCC(Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H18ClFN4O2S/c1-15(17-11-12-21(27)20(26)13-17)34-25-29-28-23(33-25)22-18-9-5-6-10-19(18)24(32)31(30-22)14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3
InChIKeyPRJNUMJTBITQJD-UHFFFAOYSA-N
XLogP6.14
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 56.14
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-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 60558509) is 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is CC(Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is PRJNUMJTBITQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2S/c1-15(17-11-12-21(27)20(26)13-17)34-25-29-28-23(33-25)22-18-9-5-6-10-19(18)24(32)31(30-22)14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3.
What are the key properties of 2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 492.96 g/mol, XLogP of 6.14, 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-[1-(3-chloro-4-fluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 60558509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).