ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate

C12H10F3N3O4 — CID 136509816

IUPACethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O4/c1-2-20-11(19)9-10(17-18-16-9)21-7-4-3-5-8(6-7)22-12(13,14)15/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeyUDICDYRSQSQREZ-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.67
Rot. Bonds5

About ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate

ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate (PubChem CID 136509816) has the molecular formula C12H10F3N3O4 and a molecular weight of 317.22 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate
PubChem CID136509816
Molecular FormulaC12H10F3N3O4
Molecular Weight317.22 g/mol
Exact Mass317.06
IUPAC Nameethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nnc1Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H10F3N3O4/c1-2-20-11(19)9-10(17-18-16-9)21-7-4-3-5-8(6-7)22-12(13,14)15/h3-6H,2H2,1H3,(H,16,17,18)
InChIKeyUDICDYRSQSQREZ-UHFFFAOYSA-N
XLogP2.67
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate 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 ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate (CID 136509816) is ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate is CCOC(=O)c1[nH]nnc1Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate?
The InChIKey is UDICDYRSQSQREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-2-20-11(19)9-10(17-18-16-9)21-7-4-3-5-8(6-7)22-12(13,14)15/h3-6H,2H2,1H3,(H,16,17,18).
What are the key properties of ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate?
ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate has a molecular weight of 317.22 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylate is sourced from PubChem (CID 136509816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).