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

C11H9F3N4O — CID 135452294

IUPAC6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C11H9F3N4O/c1-6-9(19)16-10(18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)
InChIKeyLPHJJMFESRMVEV-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.24
Rot. Bonds2

About 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one

6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (PubChem CID 135452294) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
PubChem CID135452294
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C11H9F3N4O/c1-6-9(19)16-10(18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19)
InChIKeyLPHJJMFESRMVEV-UHFFFAOYSA-N
XLogP2.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one (CID 135452294) is 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is Cc1nnc(Nc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
The InChIKey is LPHJJMFESRMVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-6-9(19)16-10(18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19).
What are the key properties of 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one?
6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one has a molecular weight of 270.21 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135452294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).