4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione

C9H5BrF3N3O2 — CID 114043024

IUPAC4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H5BrF3N3O2/c10-5-2-1-4(9(11,12)13)3-6(5)16-7(17)14-15-8(16)18/h1-3H,(H,14,17)(H,15,18)
InChIKeyKKUSMVJIMNGECB-UHFFFAOYSA-N
MW324.06 g/mol
LogP1.64
Rot. Bonds1

About 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione

4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 114043024) has the molecular formula C9H5BrF3N3O2 and a molecular weight of 324.06 g/mol. Its IUPAC name is 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
PubChem CID114043024
Molecular FormulaC9H5BrF3N3O2
Molecular Weight324.06 g/mol
Exact Mass322.95
IUPAC Name4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C9H5BrF3N3O2/c10-5-2-1-4(9(11,12)13)3-6(5)16-7(17)14-15-8(16)18/h1-3H,(H,14,17)(H,15,18)
InChIKeyKKUSMVJIMNGECB-UHFFFAOYSA-N
XLogP1.64
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione (CID 114043024) is 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1-c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is KKUSMVJIMNGECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3O2/c10-5-2-1-4(9(11,12)13)3-6(5)16-7(17)14-15-8(16)18/h1-3H,(H,14,17)(H,15,18).
What are the key properties of 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 324.06 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 114043024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).