2-(trifluoromethylsulfanyl)phthalazin-1-one

C9H5F3N2OS — CID 21495884

IUPAC2-(trifluoromethylsulfanyl)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1SC(F)(F)F
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-14-8(15)7-4-2-1-3-6(7)5-13-14/h1-5H
InChIKeyCNHRNYAFEJQCFG-UHFFFAOYSA-N
MW246.21 g/mol
LogP2.41
Rot. Bonds1

About 2-(trifluoromethylsulfanyl)phthalazin-1-one

2-(trifluoromethylsulfanyl)phthalazin-1-one (PubChem CID 21495884) has the molecular formula C9H5F3N2OS and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(trifluoromethylsulfanyl)phthalazin-1-one
PubChem CID21495884
Molecular FormulaC9H5F3N2OS
Molecular Weight246.21 g/mol
Exact Mass246.01
IUPAC Name2-(trifluoromethylsulfanyl)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1SC(F)(F)F
InChIInChI=1S/C9H5F3N2OS/c10-9(11,12)16-14-8(15)7-4-2-1-3-6(7)5-13-14/h1-5H
InChIKeyCNHRNYAFEJQCFG-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(trifluoromethylsulfanyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanyl)phthalazin-1-one?
The IUPAC name of 2-(trifluoromethylsulfanyl)phthalazin-1-one (CID 21495884) is 2-(trifluoromethylsulfanyl)phthalazin-1-one.
What is the SMILES notation for 2-(trifluoromethylsulfanyl)phthalazin-1-one?
The canonical SMILES for 2-(trifluoromethylsulfanyl)phthalazin-1-one is O=c1c2ccccc2cnn1SC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanyl)phthalazin-1-one?
The InChIKey is CNHRNYAFEJQCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2OS/c10-9(11,12)16-14-8(15)7-4-2-1-3-6(7)5-13-14/h1-5H.
What are the key properties of 2-(trifluoromethylsulfanyl)phthalazin-1-one?
2-(trifluoromethylsulfanyl)phthalazin-1-one has a molecular weight of 246.21 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanyl)phthalazin-1-one is sourced from PubChem (CID 21495884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).