5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one

C10H7F3N4O — CID 2140580

IUPAC5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(Nc2cccc(C(F)(F)F)c2)cn[nH]1
InChIInChI=1S/C10H7F3N4O/c11-10(12,13)6-2-1-3-7(4-6)15-8-5-14-17-9(18)16-8/h1-5H,(H2,15,16,17,18)
InChIKeyBXDVALGMWPFSCV-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.93
Rot. Bonds2

About 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one

5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one (PubChem CID 2140580) has the molecular formula C10H7F3N4O and a molecular weight of 256.19 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one
PubChem CID2140580
Molecular FormulaC10H7F3N4O
Molecular Weight256.19 g/mol
Exact Mass256.06
IUPAC Name5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(Nc2cccc(C(F)(F)F)c2)cn[nH]1
InChIInChI=1S/C10H7F3N4O/c11-10(12,13)6-2-1-3-7(4-6)15-8-5-14-17-9(18)16-8/h1-5H,(H2,15,16,17,18)
InChIKeyBXDVALGMWPFSCV-UHFFFAOYSA-N
XLogP1.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one (CID 2140580) is 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one is O=c1nc(Nc2cccc(C(F)(F)F)c2)cn[nH]1.
What is the InChIKey of 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one?
The InChIKey is BXDVALGMWPFSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N4O/c11-10(12,13)6-2-1-3-7(4-6)15-8-5-14-17-9(18)16-8/h1-5H,(H2,15,16,17,18).
What are the key properties of 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one?
5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one has a molecular weight of 256.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)anilino]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 2140580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).