4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione

C14H7F3N2S — CID 106515673

IUPAC4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione
SMILESFc1cc(-c2n[nH]c(=S)c3ccccc23)cc(F)c1F
InChIInChI=1S/C14H7F3N2S/c15-10-5-7(6-11(16)12(10)17)13-8-3-1-2-4-9(8)14(20)19-18-13/h1-6H,(H,19,20)
InChIKeySQRRKFDGTBQHFO-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.38
Rot. Bonds1

About 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione

4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione (PubChem CID 106515673) has the molecular formula C14H7F3N2S and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione.

Molecular Properties

Compound Name4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione
PubChem CID106515673
Molecular FormulaC14H7F3N2S
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Name4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione
SMILESFc1cc(-c2n[nH]c(=S)c3ccccc23)cc(F)c1F
InChIInChI=1S/C14H7F3N2S/c15-10-5-7(6-11(16)12(10)17)13-8-3-1-2-4-9(8)14(20)19-18-13/h1-6H,(H,19,20)
InChIKeySQRRKFDGTBQHFO-UHFFFAOYSA-N
XLogP4.38
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Phthalazine-1-thiol
CID 736370
4-(p-Tolyl)phthalazine-1-thiol
CID 727699
4-(4-Fluorophenyl)phthalazine-1-thiol
CID 2362835
4-Phenyl-phthalazine-1-thiol
CID 682602
4-benzyl-2H-phthalazine-1-thione
CID 12349813
4-Methylphthalazine-1-thiol
CID 1279882
4-Chloro-1,2-dihydrophthalazine-1-thione
CID 2780802
4-Mercapto-phthalazin-acetonitrile
CID 14322320
(RS)-1-(4-fluoro-phenyl)-1,2-dihydro-phthalazine
CID 23299707
1-(2,4-Difluorophenyl)-1,2-dihydrophthalazine
CID 23299794
(1S)-1-(2,4-difluorophenyl)-1,2-dihydrophthalazine
CID 70002280
(1S)-1-(4-fluorophenyl)-1,2-dihydrophthalazine
CID 70002471

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione?
The IUPAC name of 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione (CID 106515673) is 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione.
What is the SMILES notation for 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione?
The canonical SMILES for 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione is Fc1cc(-c2n[nH]c(=S)c3ccccc23)cc(F)c1F.
What is the InChIKey of 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione?
The InChIKey is SQRRKFDGTBQHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2S/c15-10-5-7(6-11(16)12(10)17)13-8-3-1-2-4-9(8)14(20)19-18-13/h1-6H,(H,19,20).
What are the key properties of 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione?
4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione has a molecular weight of 292.29 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trifluorophenyl)-2H-phthalazine-1-thione is sourced from PubChem (CID 106515673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).