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

C11H8ClF3N4O — CID 135439757

IUPAC3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-4H,1H3,(H2,16,17,19,20)
InChIKeyACBHPVWYFIEBTN-UHFFFAOYSA-N
MW304.66 g/mol
LogP2.89
Rot. Bonds2

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

3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135439757) has the molecular formula C11H8ClF3N4O and a molecular weight of 304.66 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135439757
Molecular FormulaC11H8ClF3N4O
Molecular Weight304.66 g/mol
Exact Mass304.03
IUPAC Name3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-4H,1H3,(H2,16,17,19,20)
InChIKeyACBHPVWYFIEBTN-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one (CID 135439757) is 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ACBHPVWYFIEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N4O/c1-5-9(20)17-10(19-18-5)16-6-2-3-8(12)7(4-6)11(13,14)15/h2-4H,1H3,(H2,16,17,19,20).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one?
3-[4-chloro-3-(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-[4-chloro-3-(trifluoromethyl)anilino]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135439757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).