1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine

C8H13F3N4O — CID 103150844

IUPAC1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-5(12)7-13-6(14-15-7)2-3-16-4-8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyVGKDFXGSDAUXST-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.95
Rot. Bonds5

About 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 103150844) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID103150844
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4O/c1-5(12)7-13-6(14-15-7)2-3-16-4-8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyVGKDFXGSDAUXST-UHFFFAOYSA-N
XLogP0.95
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine 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-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 103150844) is 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is VGKDFXGSDAUXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c1-5(12)7-13-6(14-15-7)2-3-16-4-8(9,10)11/h5H,2-4,12H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 238.21 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 103150844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).