2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C7H10F3N3O — CID 20798644

IUPAC2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)n1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O/c1-4(2)13-5(7(8,9)10)11-12(3)6(13)14/h4H,1-3H3
InChIKeyWEHQPTOEGUVYMB-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.18
Rot. Bonds1

About 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 20798644) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID20798644
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCC(C)n1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O/c1-4(2)13-5(7(8,9)10)11-12(3)6(13)14/h4H,1-3H3
InChIKeyWEHQPTOEGUVYMB-UHFFFAOYSA-N
XLogP1.18
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-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 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 20798644) is 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CC(C)n1c(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is WEHQPTOEGUVYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c1-4(2)13-5(7(8,9)10)11-12(3)6(13)14/h4H,1-3H3.
What are the key properties of 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 209.17 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 20798644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).