2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one

C24H15F3N4O2S — CID 50928433

IUPAC2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCSc1cccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H15F3N4O2S/c1-34-17-9-5-8-16(13-17)31-23(32)19-11-3-2-10-18(19)20(29-31)22-28-21(30-33-22)14-6-4-7-15(12-14)24(25,26)27/h2-13H,1H3
InChIKeyKTCVWISISQNBSY-UHFFFAOYSA-N
MW480.47 g/mol
LogP5.84
Rot. Bonds4

About 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one

2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one (PubChem CID 50928433) has the molecular formula C24H15F3N4O2S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
PubChem CID50928433
Molecular FormulaC24H15F3N4O2S
Molecular Weight480.47 g/mol
Exact Mass480.09
IUPAC Name2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
SMILESCSc1cccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)c1
InChIInChI=1S/C24H15F3N4O2S/c1-34-17-9-5-8-16(13-17)31-23(32)19-11-3-2-10-18(19)20(29-31)22-28-21(30-33-22)14-6-4-7-15(12-14)24(25,26)27/h2-13H,1H3
InChIKeyKTCVWISISQNBSY-UHFFFAOYSA-N
XLogP5.84
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylsulfanylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928434
2-(4-methylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928283
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxyphenyl)phthalazin-1-one
CID 53082918
2-(4-methoxyphenyl)-4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928286
2-(3-bromophenyl)-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928378
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1-one
CID 50928440
2-(3-bromophenyl)-4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928381
2-phenyl-4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phthalazin-1-one
CID 50928254
1-(3-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
CID 50840776

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The IUPAC name of 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one (CID 50928433) is 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one.
What is the SMILES notation for 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The canonical SMILES for 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one is CSc1cccc(-n2nc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
The InChIKey is KTCVWISISQNBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N4O2S/c1-34-17-9-5-8-16(13-17)31-23(32)19-11-3-2-10-18(19)20(29-31)22-28-21(30-33-22)14-6-4-7-15(12-14)24(25,26)27/h2-13H,1H3.
What are the key properties of 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one?
2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one has a molecular weight of 480.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylphenyl)-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phthalazin-1-one is sourced from PubChem (CID 50928433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).