4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one

C4H4F3N3O2 — CID 67783151

IUPAC4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one
SMILESCON1C(=O)N=NC1C(F)(F)F
InChIInChI=1S/C4H4F3N3O2/c1-12-10-2(4(5,6)7)8-9-3(10)11/h2H,1H3
InChIKeyHFKFEXDLIUYEJL-UHFFFAOYSA-N
MW183.09 g/mol
LogP1.32
Rot. Bonds1

About 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one

4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one (PubChem CID 67783151) has the molecular formula C4H4F3N3O2 and a molecular weight of 183.09 g/mol. Its IUPAC name is 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one
PubChem CID67783151
Molecular FormulaC4H4F3N3O2
Molecular Weight183.09 g/mol
Exact Mass183.03
IUPAC Name4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one
SMILESCON1C(=O)N=NC1C(F)(F)F
InChIInChI=1S/C4H4F3N3O2/c1-12-10-2(4(5,6)7)8-9-3(10)11/h2H,1H3
InChIKeyHFKFEXDLIUYEJL-UHFFFAOYSA-N
XLogP1.32
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.09
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one?
The IUPAC name of 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one (CID 67783151) is 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one is CON1C(=O)N=NC1C(F)(F)F.
What is the InChIKey of 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one?
The InChIKey is HFKFEXDLIUYEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3O2/c1-12-10-2(4(5,6)7)8-9-3(10)11/h2H,1H3.
What are the key properties of 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one?
4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one has a molecular weight of 183.09 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(trifluoromethyl)-3H-1,2,4-triazol-5-one is sourced from PubChem (CID 67783151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).