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

C6H8F3N3O2 — CID 178109418

IUPAC4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
SMILESCCn1c(OC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H8F3N3O2/c1-3-12-4(14-6(7,8)9)10-11(2)5(12)13/h3H2,1-2H3
InChIKeyRXCDRPGKZVAAHV-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.50
Rot. Bonds2

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

4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one (PubChem CID 178109418) has the molecular formula C6H8F3N3O2 and a molecular weight of 211.14 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
PubChem CID178109418
Molecular FormulaC6H8F3N3O2
Molecular Weight211.14 g/mol
Exact Mass211.06
IUPAC Name4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one
SMILESCCn1c(OC(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H8F3N3O2/c1-3-12-4(14-6(7,8)9)10-11(2)5(12)13/h3H2,1-2H3
InChIKeyRXCDRPGKZVAAHV-UHFFFAOYSA-N
XLogP0.50
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.50
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-(trifluoromethoxy)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one (CID 178109418) is 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one is CCn1c(OC(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
The InChIKey is RXCDRPGKZVAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O2/c1-3-12-4(14-6(7,8)9)10-11(2)5(12)13/h3H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-(trifluoromethoxy)-1,2,4-triazol-3-one has a molecular weight of 211.14 g/mol, XLogP of 0.50, 2 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-(trifluoromethoxy)-1,2,4-triazol-3-one is sourced from PubChem (CID 178109418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).