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

C4H2F3N3O2 — CID 602290

IUPAC6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)1-2(11)8-3(12)10-9-1/h(H2,8,10,11,12)
InChIKeyAJDNGVATLBEZTH-UHFFFAOYSA-N
MW181.07 g/mol
LogP-0.52
Rot. Bonds

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

6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 602290) has the molecular formula C4H2F3N3O2 and a molecular weight of 181.07 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione
PubChem CID602290
Molecular FormulaC4H2F3N3O2
Molecular Weight181.07 g/mol
Exact Mass181.01
IUPAC Name6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C4H2F3N3O2/c5-4(6,7)1-2(11)8-3(12)10-9-1/h(H2,8,10,11,12)
InChIKeyAJDNGVATLBEZTH-UHFFFAOYSA-N
XLogP-0.52
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione (CID 602290) is 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is AJDNGVATLBEZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N3O2/c5-4(6,7)1-2(11)8-3(12)10-9-1/h(H2,8,10,11,12).
What are the key properties of 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione?
6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 181.07 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 602290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).