4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

C9H8Cl3N3OS — CID 88741846

IUPAC4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESO=C1N(SC(Cl)(Cl)Cl)NCN1c1ccccc1
InChIInChI=1S/C9H8Cl3N3OS/c10-9(11,12)17-15-8(16)14(6-13-15)7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyCSBHLWRGZOWZEC-UHFFFAOYSA-N
MW312.61 g/mol
LogP3.37
Rot. Bonds2

About 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one

4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (PubChem CID 88741846) has the molecular formula C9H8Cl3N3OS and a molecular weight of 312.61 g/mol. Its IUPAC name is 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
PubChem CID88741846
Molecular FormulaC9H8Cl3N3OS
Molecular Weight312.61 g/mol
Exact Mass310.95
IUPAC Name4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one
SMILESO=C1N(SC(Cl)(Cl)Cl)NCN1c1ccccc1
InChIInChI=1S/C9H8Cl3N3OS/c10-9(11,12)17-15-8(16)14(6-13-15)7-4-2-1-3-5-7/h1-5,13H,6H2
InChIKeyCSBHLWRGZOWZEC-UHFFFAOYSA-N
XLogP3.37
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.61
LogP ≤ 53.37
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'}

Analyze 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one (CID 88741846) is 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is O=C1N(SC(Cl)(Cl)Cl)NCN1c1ccccc1.
What is the InChIKey of 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
The InChIKey is CSBHLWRGZOWZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3N3OS/c10-9(11,12)17-15-8(16)14(6-13-15)7-4-2-1-3-5-7/h1-5,13H,6H2.
What are the key properties of 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one?
4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one has a molecular weight of 312.61 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(trichloromethylsulfanyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 88741846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).