ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate

C7H8F3N3O2 — CID 45490107

IUPACethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(F)(F)F)nn1
InChIInChI=1S/C7H8F3N3O2/c1-2-15-6(14)4-13-3-5(11-12-13)7(8,9)10/h3H,2,4H2,1H3
InChIKeyLZCDFFUTHPJPJA-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.86
Rot. Bonds3

About ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate

ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate (PubChem CID 45490107) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate
PubChem CID45490107
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Nameethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(C(F)(F)F)nn1
InChIInChI=1S/C7H8F3N3O2/c1-2-15-6(14)4-13-3-5(11-12-13)7(8,9)10/h3H,2,4H2,1H3
InChIKeyLZCDFFUTHPJPJA-UHFFFAOYSA-N
XLogP0.86
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-(trifluoromethyl)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

Related Compounds

ethyl 2-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 71590932
4-Methyl-1H-1,2,3-triazole-1-acetic acid
CID 18524443
ethyl 2-(4-cyano-1H-1,2,3-triazol-1-yl)acetate
CID 54053451
Ethyl[4-methyl-1H-1,2,3-triazole-1-yl]acetate
CID 59603650
2-(4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 86672071
methyl 2-[4-(chloromethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 95721058
Ethyl 2-(4-(chloromethyl)-1H-1,2,3-triazol-1-yl)acetate
CID 178344463
Methyl 2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]acetate
CID 71756903
2-(4-(Fluoromethyl)-1H-1,2,3-triazol-1-yl)acetic acid
CID 77299459
[1-(2-Ethoxy-2-oxoethyl)triazol-4-yl]methylazanium;2,2,2-trifluoroacetate
CID 89801912
2,2-Difluoro-2-(4-methyltriazol-1-yl)acetic acid
CID 124189251
Ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
CID 126666292

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate (CID 45490107) is ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate is CCOC(=O)Cn1cc(C(F)(F)F)nn1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate?
The InChIKey is LZCDFFUTHPJPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-2-15-6(14)4-13-3-5(11-12-13)7(8,9)10/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate?
ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate has a molecular weight of 223.15 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)triazol-1-yl]acetate is sourced from PubChem (CID 45490107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).