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

C11H11Cl3FN3O2S — CID 21275539

IUPAC4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCOCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C11H11Cl3FN3O2S/c1-20-6-9-16-18(21-11(12,13)14)10(19)17(9)8-4-2-7(15)3-5-8/h2-5,9,16H,6H2,1H3
InChIKeyLFOCRLYPQZMKBD-UHFFFAOYSA-N
MW374.65 g/mol
LogP3.52
Rot. Bonds4

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

4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (PubChem CID 21275539) has the molecular formula C11H11Cl3FN3O2S and a molecular weight of 374.65 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
PubChem CID21275539
Molecular FormulaC11H11Cl3FN3O2S
Molecular Weight374.65 g/mol
Exact Mass372.96
IUPAC Name4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESCOCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C11H11Cl3FN3O2S/c1-20-6-9-16-18(21-11(12,13)14)10(19)17(9)8-4-2-7(15)3-5-8/h2-5,9,16H,6H2,1H3
InChIKeyLFOCRLYPQZMKBD-UHFFFAOYSA-N
XLogP3.52
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-cyclopropyl-4-(4-methoxyphenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275646
4-(2-fluorophenyl)-5-methyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 21275618
2-[dichloro(fluoro)methyl]sulfanyl-4-(4-ethoxyphenyl)-5-propan-2-yl-1,2,4-triazolidin-3-one
CID 21275549
3-(4-fluorophenyl)-5-(methoxymethyl)imidazolidine-2,4-dione
CID 81082365
1-(4-fluorophenyl)-5-methyl-3-[(2-propan-2-yloxyphenyl)methyl]imidazolidine-2,4-dione
CID 55884085
4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
CID 88741846
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-5-(methoxymethyl)-7-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
CID 5301765
(3aR,4S,6aS)-4-(3-fluorophenyl)-3-(4-fluorophenyl)-1-(2-methoxyethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 110148452
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 741588
methyl (2S)-1-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 42261076
(4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-methoxyphenyl)azetidin-2-one
CID 163873476
3-acetyl-2-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 2891205

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (CID 21275539) is 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is COCC1NN(SC(Cl)(Cl)Cl)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The InChIKey is LFOCRLYPQZMKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3FN3O2S/c1-20-6-9-16-18(21-11(12,13)14)10(19)17(9)8-4-2-7(15)3-5-8/h2-5,9,16H,6H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one has a molecular weight of 374.65 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(methoxymethyl)-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 21275539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).