4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde

C10H7Cl3FN3OS — CID 88627717

IUPAC4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde
SMILESO=C1N(c2ccccc2F)C(C=S)NN1C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3FN3OS/c11-10(12,13)17-9(18)16(8(5-19)15-17)7-4-2-1-3-6(7)14/h1-5,8,15H
InChIKeyCLTBWGDJMOXQMY-UHFFFAOYSA-N
MW342.61 g/mol
LogP3.23
Rot. Bonds2

About 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde

4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde (PubChem CID 88627717) has the molecular formula C10H7Cl3FN3OS and a molecular weight of 342.61 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde
PubChem CID88627717
Molecular FormulaC10H7Cl3FN3OS
Molecular Weight342.61 g/mol
Exact Mass340.94
IUPAC Name4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde
SMILESO=C1N(c2ccccc2F)C(C=S)NN1C(Cl)(Cl)Cl
InChIInChI=1S/C10H7Cl3FN3OS/c11-10(12,13)17-9(18)16(8(5-19)15-17)7-4-2-1-3-6(7)14/h1-5,8,15H
InChIKeyCLTBWGDJMOXQMY-UHFFFAOYSA-N
XLogP3.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
CID 88627399
4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275618
2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 21275608
6-amino-1-(2-fluorophenyl)pyrimidine-2,4-dione
CID 2997260
4-(2-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62897476
2-chloro-1-(2-fluorophenyl)-4-methyl-2H-pyrrol-5-one
CID 118342099
1-(2-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64958027
3-amino-2-(2-fluorophenyl)-1H-pyrazol-5-one
CID 61263646
5-fluoro-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 112598333
3-(2-fluorophenyl)-2-thiophen-2-yl-1,3-thiazolidin-4-one
CID 4054922
3,3-diethyl-1-(2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64958015
4-fluoro-1-(2-fluorophenyl)-2H-indazol-3-one
CID 57420560

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde?
The IUPAC name of 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde (CID 88627717) is 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde.
What is the SMILES notation for 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde?
The canonical SMILES for 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde is O=C1N(c2ccccc2F)C(C=S)NN1C(Cl)(Cl)Cl.
What is the InChIKey of 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde?
The InChIKey is CLTBWGDJMOXQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3FN3OS/c11-10(12,13)17-9(18)16(8(5-19)15-17)7-4-2-1-3-6(7)14/h1-5,8,15H.
What are the key properties of 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde?
4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde has a molecular weight of 342.61 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde is sourced from PubChem (CID 88627717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).