6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

C12H8F3N3O3 — CID 1471970

IUPAC6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C12H8F3N3O3/c1-6(19)9-10(20)16-11(21)18(17-9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20,21)
InChIKeyRYBOOAJYQLHVPW-UHFFFAOYSA-N
MW299.21 g/mol
LogP1.14
Rot. Bonds2

About 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione

6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 1471970) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID1471970
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIInChI=1S/C12H8F3N3O3/c1-6(19)9-10(20)16-11(21)18(17-9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20,21)
InChIKeyRYBOOAJYQLHVPW-UHFFFAOYSA-N
XLogP1.14
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (CID 1471970) is 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is RYBOOAJYQLHVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c1-6(19)9-10(20)16-11(21)18(17-9)8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20,21).
What are the key properties of 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 299.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 1471970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).