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

C10H6F3N3O2 — CID 12569292

IUPAC2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)6-2-1-3-7(4-6)16-9(18)15-8(17)5-14-16/h1-5H,(H,15,17,18)
InChIKeyFMKIHCNDKDAITD-UHFFFAOYSA-N
MW257.17 g/mol
LogP0.94
Rot. Bonds1

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

2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 12569292) has the molecular formula C10H6F3N3O2 and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID12569292
Molecular FormulaC10H6F3N3O2
Molecular Weight257.17 g/mol
Exact Mass257.04
IUPAC Name2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1
InChIInChI=1S/C10H6F3N3O2/c11-10(12,13)6-2-1-3-7(4-6)16-9(18)15-8(17)5-14-16/h1-5H,(H,15,17,18)
InChIKeyFMKIHCNDKDAITD-UHFFFAOYSA-N
XLogP0.94
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione (CID 12569292) is 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is FMKIHCNDKDAITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2/c11-10(12,13)6-2-1-3-7(4-6)16-9(18)15-8(17)5-14-16/h1-5H,(H,15,17,18).
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione?
2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 257.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12569292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).