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

C13H8Cl2F6N4O — CID 139844316

IUPAC3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESCCn1c(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)nnc(C(F)(F)F)c1=O
InChIInChI=1S/C13H8Cl2F6N4O/c1-2-25-10(26)9(13(19,20)21)23-24-11(25)22-8-6(14)3-5(4-7(8)15)12(16,17)18/h3-4H,2H2,1H3,(H,22,24)
InChIKeyZYRZBNKMOCFYHY-UHFFFAOYSA-N
MW421.13 g/mol
LogP4.75
Rot. Bonds3

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

3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one (PubChem CID 139844316) has the molecular formula C13H8Cl2F6N4O and a molecular weight of 421.13 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one
PubChem CID139844316
Molecular FormulaC13H8Cl2F6N4O
Molecular Weight421.13 g/mol
Exact Mass420.00
IUPAC Name3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESCCn1c(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)nnc(C(F)(F)F)c1=O
InChIInChI=1S/C13H8Cl2F6N4O/c1-2-25-10(26)9(13(19,20)21)23-24-11(25)22-8-6(14)3-5(4-7(8)15)12(16,17)18/h3-4H,2H2,1H3,(H,22,24)
InChIKeyZYRZBNKMOCFYHY-UHFFFAOYSA-N
XLogP4.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one with MolForge

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Related Compounds

2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549220
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylhydrazine
CID 142056538
[2,6-dichloro-4-(trifluoromethyl)phenyl]-trimethylsilane
CID 11514753
N'-[2,6-dichloro-4-(trifluoromethyl)phenyl]methanediamine
CID 58121577
methyl 2-[[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinylidene]butanoate
CID 169209861
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
CID 19821793
3-chloro-5-(trifluoromethyl)-1-(trimethylsilylmethyl)pyridin-2-one
CID 56570581
2-(2,5-dichloroanilino)-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549210
3-chloro-1-(2-oxopropyl)-5-(trifluoromethyl)pyridin-2-one
CID 8894290
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 2445579
methyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 14280199
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The IUPAC name of 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one (CID 139844316) is 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one is CCn1c(Nc2c(Cl)cc(C(F)(F)F)cc2Cl)nnc(C(F)(F)F)c1=O.
What is the InChIKey of 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The InChIKey is ZYRZBNKMOCFYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F6N4O/c1-2-25-10(26)9(13(19,20)21)23-24-11(25)22-8-6(14)3-5(4-7(8)15)12(16,17)18/h3-4H,2H2,1H3,(H,22,24).
What are the key properties of 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one?
3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one has a molecular weight of 421.13 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(trifluoromethyl)anilino]-4-ethyl-6-(trifluoromethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 139844316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).