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

C6H8F3N3O — CID 22091020

IUPAC4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H8F3N3O/c1-3-12-4(6(7,8)9)10-11(2)5(12)13/h3H2,1-2H3
InChIKeyKHQUVSTZLOTBMA-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.62
Rot. Bonds1

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

4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 22091020) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID22091020
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCn1c(C(F)(F)F)nn(C)c1=O
InChIInChI=1S/C6H8F3N3O/c1-3-12-4(6(7,8)9)10-11(2)5(12)13/h3H2,1-2H3
InChIKeyKHQUVSTZLOTBMA-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 22091020) is 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CCn1c(C(F)(F)F)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is KHQUVSTZLOTBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-3-12-4(6(7,8)9)10-11(2)5(12)13/h3H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 195.14 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 22091020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).