ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate

C13H12F3N3O2 — CID 5304741

IUPACethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C13H12F3N3O2/c1-2-21-11(20)7-10-17-12(19-18-10)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKeyUCHRRCQPUPEOEU-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.60
Rot. Bonds4

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

ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 5304741) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID5304741
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C13H12F3N3O2/c1-2-21-11(20)7-10-17-12(19-18-10)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,19)
InChIKeyUCHRRCQPUPEOEU-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate (CID 5304741) is ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is UCHRRCQPUPEOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-21-11(20)7-10-17-12(19-18-10)8-4-3-5-9(6-8)13(14,15)16/h3-6H,2,7H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 299.25 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 5304741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).