ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate

C13H12F3N3O4 — CID 3567900

IUPACethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H12F3N3O4/c1-2-22-11(20)7-19-12(21)18(8-17-19)9-3-5-10(6-4-9)23-13(14,15)16/h3-6,8H,2,7H2,1H3
InChIKeyMPYCADHPSLIDLA-UHFFFAOYSA-N
MW331.25 g/mol
LogP1.50
Rot. Bonds5

About ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate

ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate (PubChem CID 3567900) has the molecular formula C13H12F3N3O4 and a molecular weight of 331.25 g/mol. Its IUPAC name is ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate
PubChem CID3567900
Molecular FormulaC13H12F3N3O4
Molecular Weight331.25 g/mol
Exact Mass331.08
IUPAC Nameethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C13H12F3N3O4/c1-2-22-11(20)7-19-12(21)18(8-17-19)9-3-5-10(6-4-9)23-13(14,15)16/h3-6,8H,2,7H2,1H3
InChIKeyMPYCADHPSLIDLA-UHFFFAOYSA-N
XLogP1.50
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate (CID 3567900) is ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate?
The InChIKey is MPYCADHPSLIDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O4/c1-2-22-11(20)7-19-12(21)18(8-17-19)9-3-5-10(6-4-9)23-13(14,15)16/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate?
ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate has a molecular weight of 331.25 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 3567900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).