6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione

C5H2ClF4N3O2 — CID 151000495

IUPAC6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)C(F)(F)Cl)c(=O)[nH]1
InChIInChI=1S/C5H2ClF4N3O2/c6-5(9,10)4(7,8)1-2(14)11-3(15)13-12-1/h(H2,11,13,14,15)
InChIKeyLTZPHJVSQRMCBA-UHFFFAOYSA-N
MW247.54 g/mol
LogP0.38
Rot. Bonds2

About 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione

6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 151000495) has the molecular formula C5H2ClF4N3O2 and a molecular weight of 247.54 g/mol. Its IUPAC name is 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID151000495
Molecular FormulaC5H2ClF4N3O2
Molecular Weight247.54 g/mol
Exact Mass246.98
IUPAC Name6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)C(F)(F)Cl)c(=O)[nH]1
InChIInChI=1S/C5H2ClF4N3O2/c6-5(9,10)4(7,8)1-2(14)11-3(15)13-12-1/h(H2,11,13,14,15)
InChIKeyLTZPHJVSQRMCBA-UHFFFAOYSA-N
XLogP0.38
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.54
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione 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 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione (CID 151000495) is 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(C(F)(F)C(F)(F)Cl)c(=O)[nH]1.
What is the InChIKey of 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is LTZPHJVSQRMCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF4N3O2/c6-5(9,10)4(7,8)1-2(14)11-3(15)13-12-1/h(H2,11,13,14,15).
What are the key properties of 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione?
6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 247.54 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-1,1,2,2-tetrafluoroethyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 151000495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).