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

C17H11ClF3N3O2 — CID 136964676

IUPAC6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C17H11ClF3N3O2/c1-26-11-6-7-13(18)12(8-11)15-22-14(23-16(25)24-15)9-2-4-10(5-3-9)17(19,20)21/h2-8H,1H3,(H,22,23,24,25)
InChIKeyLLJGVJFCZOZYJU-UHFFFAOYSA-N
MW381.74 g/mol
LogP4.18
Rot. Bonds3

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

6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (PubChem CID 136964676) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
PubChem CID136964676
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
SMILESCOc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C17H11ClF3N3O2/c1-26-11-6-7-13(18)12(8-11)15-22-14(23-16(25)24-15)9-2-4-10(5-3-9)17(19,20)21/h2-8H,1H3,(H,22,23,24,25)
InChIKeyLLJGVJFCZOZYJU-UHFFFAOYSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one (CID 136964676) is 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is COc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
The InChIKey is LLJGVJFCZOZYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c1-26-11-6-7-13(18)12(8-11)15-22-14(23-16(25)24-15)9-2-4-10(5-3-9)17(19,20)21/h2-8H,1H3,(H,22,23,24,25).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one?
6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one has a molecular weight of 381.74 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 136964676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).