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

C11H8ClF3N4O — CID 135561118

IUPAC3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2cc(C(F)(F)F)ccc2Cl)[nH]c1=O
InChIInChI=1S/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-8-4-6(11(13,14)15)2-3-7(8)12/h2-4H,1H3,(H2,16,17,19,20)
InChIKeyLUEXRZBFBSJSMW-UHFFFAOYSA-N
MW304.66 g/mol
LogP2.89
Rot. Bonds2

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

3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135561118) has the molecular formula C11H8ClF3N4O and a molecular weight of 304.66 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135561118
Molecular FormulaC11H8ClF3N4O
Molecular Weight304.66 g/mol
Exact Mass304.03
IUPAC Name3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2cc(C(F)(F)F)ccc2Cl)[nH]c1=O
InChIInChI=1S/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-8-4-6(11(13,14)15)2-3-7(8)12/h2-4H,1H3,(H2,16,17,19,20)
InChIKeyLUEXRZBFBSJSMW-UHFFFAOYSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.66
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dichloroanilino)-6-methyl-4H-1,2,4-triazin-5-one
CID 135514995
2-[2-chloro-5-(trifluoromethyl)anilino]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136741543
3-[2-chloro-5-(trifluoromethyl)anilino]-N,5-dimethyl-1H-pyrazole-4-carboxamide
CID 71845872
5-[2-chloro-5-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carbonitrile
CID 79375532
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-methyl-2,4-dioxo-1H-pyrimidine-5-sulfonamide
CID 21177408
3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methylpyridin-2-amine
CID 106876475
6-[2-chloro-5-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60791798
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine
CID 2060249
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112867399
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine chloride
CID 23004625
methyl 2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoate
CID 135760934
4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 83152925

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one (CID 135561118) is 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(Nc2cc(C(F)(F)F)ccc2Cl)[nH]c1=O.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is LUEXRZBFBSJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-8-4-6(11(13,14)15)2-3-7(8)12/h2-4H,1H3,(H2,16,17,19,20).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 304.66 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).