2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate

C5H4F3N4O2- — CID 7219804

IUPAC2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESNc1nc(C(F)(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14/h1H2,(H,13,14)(H2,9,10,11)/p-1
InChIKeyGKKZKBQNVLSRFX-UHFFFAOYSA-M
MW209.11 g/mol
LogP-1.37
Rot. Bonds2

About 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate

2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 7219804) has the molecular formula C5H4F3N4O2- and a molecular weight of 209.11 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID7219804
Molecular FormulaC5H4F3N4O2-
Molecular Weight209.11 g/mol
Exact Mass209.03
IUPAC Name2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESNc1nc(C(F)(F)F)nn1CC(=O)[O-]
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14/h1H2,(H,13,14)(H2,9,10,11)/p-1
InChIKeyGKKZKBQNVLSRFX-UHFFFAOYSA-M
XLogP-1.37
TPSA96.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.11
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate 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 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (CID 7219804) is 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is Nc1nc(C(F)(F)F)nn1CC(=O)[O-].
What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is GKKZKBQNVLSRFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5F3N4O2/c6-5(7,8)3-10-4(9)12(11-3)1-2(13)14/h1H2,(H,13,14)(H2,9,10,11)/p-1.
What are the key properties of 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 209.11 g/mol, XLogP of -1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 7219804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).