4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

C6H8F3N3O — CID 121388318

IUPAC4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC(F)(F)F)c(=O)n1C
InChIInChI=1S/C6H8F3N3O/c1-4-10-12(3-6(7,8)9)5(13)11(4)2/h3H2,1-2H3
InChIKeyLTKUWIQDYZFUAC-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.45
Rot. Bonds1

About 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one

4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (PubChem CID 121388318) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
PubChem CID121388318
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC(F)(F)F)c(=O)n1C
InChIInChI=1S/C6H8F3N3O/c1-4-10-12(3-6(7,8)9)5(13)11(4)2/h3H2,1-2H3
InChIKeyLTKUWIQDYZFUAC-UHFFFAOYSA-N
XLogP0.45
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one (CID 121388318) is 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is Cc1nn(CC(F)(F)F)c(=O)n1C.
What is the InChIKey of 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
The InChIKey is LTKUWIQDYZFUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-4-10-12(3-6(7,8)9)5(13)11(4)2/h3H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one?
4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one has a molecular weight of 195.14 g/mol, XLogP of 0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 121388318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).