2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial

C12H11Cl3FN3OS — CID 88627399

IUPAC2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
SMILESCC(C=S)C1NN(C(Cl)(Cl)Cl)C(=O)N1c1ccccc1F
InChIInChI=1S/C12H11Cl3FN3OS/c1-7(6-21)10-17-19(12(13,14)15)11(20)18(10)9-5-3-2-4-8(9)16/h2-7,10,17H,1H3
InChIKeyYFLYQXHORSQAGW-UHFFFAOYSA-N
MW370.66 g/mol
LogP3.86
Rot. Bonds3

About 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial

2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial (PubChem CID 88627399) has the molecular formula C12H11Cl3FN3OS and a molecular weight of 370.66 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
PubChem CID88627399
Molecular FormulaC12H11Cl3FN3OS
Molecular Weight370.66 g/mol
Exact Mass368.97
IUPAC Name2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial
SMILESCC(C=S)C1NN(C(Cl)(Cl)Cl)C(=O)N1c1ccccc1F
InChIInChI=1S/C12H11Cl3FN3OS/c1-7(6-21)10-17-19(12(13,14)15)11(20)18(10)9-5-3-2-4-8(9)16/h2-7,10,17H,1H3
InChIKeyYFLYQXHORSQAGW-UHFFFAOYSA-N
XLogP3.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial?
The IUPAC name of 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial (CID 88627399) is 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial.
What is the SMILES notation for 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial?
The canonical SMILES for 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial is CC(C=S)C1NN(C(Cl)(Cl)Cl)C(=O)N1c1ccccc1F.
What is the InChIKey of 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial?
The InChIKey is YFLYQXHORSQAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3FN3OS/c1-7(6-21)10-17-19(12(13,14)15)11(20)18(10)9-5-3-2-4-8(9)16/h2-7,10,17H,1H3.
What are the key properties of 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial?
2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial has a molecular weight of 370.66 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)-5-oxo-1-(trichloromethyl)-1,2,4-triazolidin-3-yl]propanethial is sourced from PubChem (CID 88627399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).