4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione

C15H9F3N2S — CID 106514640

IUPAC4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
SMILESFC(F)(F)c1ccc(-c2n[nH]c(=S)c3ccccc23)cc1
InChIInChI=1S/C15H9F3N2S/c16-15(17,18)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(21)20-19-13/h1-8H,(H,20,21)
InChIKeyASFCYSZVSXFHHP-UHFFFAOYSA-N
MW306.31 g/mol
LogP4.98
Rot. Bonds1

About 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione

4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione (PubChem CID 106514640) has the molecular formula C15H9F3N2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
PubChem CID106514640
Molecular FormulaC15H9F3N2S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione
SMILESFC(F)(F)c1ccc(-c2n[nH]c(=S)c3ccccc23)cc1
InChIInChI=1S/C15H9F3N2S/c16-15(17,18)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(21)20-19-13/h1-8H,(H,20,21)
InChIKeyASFCYSZVSXFHHP-UHFFFAOYSA-N
XLogP4.98
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(p-Tolyl)phthalazine-1-thiol
CID 727699
4-(4-Fluorophenyl)phthalazine-1-thiol
CID 2362835
4-Phenyl-phthalazine-1-thiol
CID 682602
3-Naphthalen-2-yl-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 324580
4-benzyl-2H-phthalazine-1-thione
CID 12349813
4-Methylphthalazine-1-thiol
CID 1279882
1-[4-(Trifluoromethyl)phenyl]-1,2-dihydrophthalazine
CID 23299850
(1S)-1-[4-(trifluoromethyl)phenyl]-1,2-dihydrophthalazine
CID 70002846
4-[(2-fluorophenyl)methyl]-1-methylidene-2H-phthalazine
CID 88987139
N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide
CID 89319240
4-(trifluoromethyl)-2H-phthalazine-1-thione
CID 168951022
3-(2-Methylphenyl)-6-(4-methylphenyl)-5-(trifluoromethyl)-2,3-dihydro-1,2,4-triazine
CID 11121105

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione (CID 106514640) is 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione is FC(F)(F)c1ccc(-c2n[nH]c(=S)c3ccccc23)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
The InChIKey is ASFCYSZVSXFHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2S/c16-15(17,18)10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(21)20-19-13/h1-8H,(H,20,21).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione?
4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione has a molecular weight of 306.31 g/mol, XLogP of 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-2H-phthalazine-1-thione is sourced from PubChem (CID 106514640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).