3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole

C8H12F3N3O — CID 103208734

IUPAC3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O/c1-2-6-12-7(14-13-6)3-4-15-5-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyYDJAWDMXSHHLAU-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.49
Rot. Bonds5

About 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole

3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (PubChem CID 103208734) has the molecular formula C8H12F3N3O and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
PubChem CID103208734
Molecular FormulaC8H12F3N3O
Molecular Weight223.20 g/mol
Exact Mass223.09
IUPAC Name3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
SMILESCCc1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N3O/c1-2-6-12-7(14-13-6)3-4-15-5-8(9,10)11/h2-5H2,1H3,(H,12,13,14)
InChIKeyYDJAWDMXSHHLAU-UHFFFAOYSA-N
XLogP1.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole 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 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole (CID 103208734) is 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is CCc1n[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
The InChIKey is YDJAWDMXSHHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O/c1-2-6-12-7(14-13-6)3-4-15-5-8(9,10)11/h2-5H2,1H3,(H,12,13,14).
What are the key properties of 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole?
3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole has a molecular weight of 223.20 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 103208734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).