1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole

C13H14F3N3O2 — CID 2199944

IUPAC1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(OCCOCCn2cncn2)c1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)11-2-1-3-12(8-11)21-7-6-20-5-4-19-10-17-9-18-19/h1-3,8-10H,4-7H2
InChIKeyILZYUUFSWRGJKD-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.39
Rot. Bonds7

About 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole

1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole (PubChem CID 2199944) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole
PubChem CID2199944
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(OCCOCCn2cncn2)c1
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)11-2-1-3-12(8-11)21-7-6-20-5-4-19-10-17-9-18-19/h1-3,8-10H,4-7H2
InChIKeyILZYUUFSWRGJKD-UHFFFAOYSA-N
XLogP2.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-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 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole (CID 2199944) is 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole is FC(F)(F)c1cccc(OCCOCCn2cncn2)c1.
What is the InChIKey of 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole?
The InChIKey is ILZYUUFSWRGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)11-2-1-3-12(8-11)21-7-6-20-5-4-19-10-17-9-18-19/h1-3,8-10H,4-7H2.
What are the key properties of 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole?
1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole has a molecular weight of 301.27 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-(trifluoromethyl)phenoxy]ethoxy]ethyl]-1,2,4-triazole is sourced from PubChem (CID 2199944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).