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

C9H6F3N3O2 — CID 12904381

IUPAC4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)5-1-3-6(4-2-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17)
InChIKeyNTTKKHVOZSBQJG-UHFFFAOYSA-N
MW245.16 g/mol
LogP0.87
Rot. Bonds1

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

4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 12904381) has the molecular formula C9H6F3N3O2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
PubChem CID12904381
Molecular FormulaC9H6F3N3O2
Molecular Weight245.16 g/mol
Exact Mass245.04
IUPAC Name4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6F3N3O2/c10-9(11,12)5-1-3-6(4-2-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17)
InChIKeyNTTKKHVOZSBQJG-UHFFFAOYSA-N
XLogP0.87
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione (CID 12904381) is 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
The InChIKey is NTTKKHVOZSBQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2/c10-9(11,12)5-1-3-6(4-2-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione?
4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 245.16 g/mol, XLogP of 0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 12904381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).