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

C8H7F6N3O2 — CID 87299947

IUPACethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C8H7F6N3O2/c1-2-19-4(18)3-17-6(8(12,13)14)15-5(16-17)7(9,10)11/h2-3H2,1H3
InChIKeyOFQOKTVGWRAEDG-UHFFFAOYSA-N
MW291.15 g/mol
LogP1.88
Rot. Bonds3

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

ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 87299947) has the molecular formula C8H7F6N3O2 and a molecular weight of 291.15 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID87299947
Molecular FormulaC8H7F6N3O2
Molecular Weight291.15 g/mol
Exact Mass291.04
IUPAC Nameethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C8H7F6N3O2/c1-2-19-4(18)3-17-6(8(12,13)14)15-5(16-17)7(9,10)11/h2-3H2,1H3
InChIKeyOFQOKTVGWRAEDG-UHFFFAOYSA-N
XLogP1.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (CID 87299947) is ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is OFQOKTVGWRAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F6N3O2/c1-2-19-4(18)3-17-6(8(12,13)14)15-5(16-17)7(9,10)11/h2-3H2,1H3.
What are the key properties of ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 291.15 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 87299947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).