4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one

C7H10F3N3O2 — CID 22967098

IUPAC4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
SMILESCCn1c(OCC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-3-13-5(11-12(2)6(13)14)15-4-7(8,9)10/h3-4H2,1-2H3
InChIKeyAXKVYRGBLGNSJX-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.54
Rot. Bonds3

About 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one (PubChem CID 22967098) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
PubChem CID22967098
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one
SMILESCCn1c(OCC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-3-13-5(11-12(2)6(13)14)15-4-7(8,9)10/h3-4H2,1-2H3
InChIKeyAXKVYRGBLGNSJX-UHFFFAOYSA-N
XLogP0.54
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one (CID 22967098) is 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one is CCn1c(OCC(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
The InChIKey is AXKVYRGBLGNSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c1-3-13-5(11-12(2)6(13)14)15-4-7(8,9)10/h3-4H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one has a molecular weight of 225.17 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)-1,2,4-triazol-3-one is sourced from PubChem (CID 22967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).