4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

C10H9Cl3FN3OS — CID 21275618

IUPAC4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccccc1F
InChIInChI=1S/C10H9Cl3FN3OS/c1-6-15-17(19-10(11,12)13)9(18)16(6)8-5-3-2-4-7(8)14/h2-6,15H,1H3
InChIKeyINSZDFUMEOHZCM-UHFFFAOYSA-N
MW344.63 g/mol
LogP3.89
Rot. Bonds2

About 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (PubChem CID 21275618) has the molecular formula C10H9Cl3FN3OS and a molecular weight of 344.63 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
PubChem CID21275618
Molecular FormulaC10H9Cl3FN3OS
Molecular Weight344.63 g/mol
Exact Mass342.95
IUPAC Name4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccccc1F
InChIInChI=1S/C10H9Cl3FN3OS/c1-6-15-17(19-10(11,12)13)9(18)16(6)8-5-3-2-4-7(8)14/h2-6,15H,1H3
InChIKeyINSZDFUMEOHZCM-UHFFFAOYSA-N
XLogP3.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[dichloro(fluoro)methyl]sulfanyl-4-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 21275608
4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidine-3-carbothialdehyde
CID 88627717
2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
CID 88627399
4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275539
3,3-diethyl-1-(2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64958015
3-cyclopropyl-1-(2-fluorophenyl)-6-methylpiperazine-2,5-dione
CID 64957931
1-(2-fluorophenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64958027
2-chloro-1-(2-fluorophenyl)-4-methyl-2H-pyrrol-5-one
CID 118342099
1-(2-fluorophenyl)-4-(hydroxymethyl)-5-methylpyrrolidin-2-one
CID 117021898
1-(2-fluorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64958037
1-(2-fluorophenyl)-2-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 117021760
[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxo-1,3-diazinan-5-yl]-dimethylsulfanium
CID 24869455

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (CID 21275618) is 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is CC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The InChIKey is INSZDFUMEOHZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3FN3OS/c1-6-15-17(19-10(11,12)13)9(18)16(6)8-5-3-2-4-7(8)14/h2-6,15H,1H3.
What are the key properties of 4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one has a molecular weight of 344.63 g/mol, XLogP of 3.89, 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-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).