2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one

C11H6Cl2F3N3O2 — CID 139690422

IUPAC2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one
SMILESO=c1nc(OCC(F)(F)F)cnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H6Cl2F3N3O2/c12-6-1-7(13)3-8(2-6)19-10(20)18-9(4-17-19)21-5-11(14,15)16/h1-4H,5H2
InChIKeySBGXIYLMEPMCPB-UHFFFAOYSA-N
MW340.09 g/mol
LogP2.88
Rot. Bonds3

About 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one

2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one (PubChem CID 139690422) has the molecular formula C11H6Cl2F3N3O2 and a molecular weight of 340.09 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one
PubChem CID139690422
Molecular FormulaC11H6Cl2F3N3O2
Molecular Weight340.09 g/mol
Exact Mass338.98
IUPAC Name2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one
SMILESO=c1nc(OCC(F)(F)F)cnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C11H6Cl2F3N3O2/c12-6-1-7(13)3-8(2-6)19-10(20)18-9(4-17-19)21-5-11(14,15)16/h1-4H,5H2
InChIKeySBGXIYLMEPMCPB-UHFFFAOYSA-N
XLogP2.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.09
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one?
The IUPAC name of 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one (CID 139690422) is 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one?
The canonical SMILES for 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one is O=c1nc(OCC(F)(F)F)cnn1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one?
The InChIKey is SBGXIYLMEPMCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3O2/c12-6-1-7(13)3-8(2-6)19-10(20)18-9(4-17-19)21-5-11(14,15)16/h1-4H,5H2.
What are the key properties of 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one?
2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one has a molecular weight of 340.09 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-5-(2,2,2-trifluoroethoxy)-1,2,4-triazin-3-one is sourced from PubChem (CID 139690422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).