tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate

C9H12F3N3O2 — CID 164905846

IUPACtert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-6(16)4-15-5-13-7(14-15)9(10,11)12/h5H,4H2,1-3H3
InChIKeyJKQFRLHDCYETKW-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.64
Rot. Bonds2

About tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate

tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 164905846) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
PubChem CID164905846
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Nametert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cnc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)17-6(16)4-15-5-13-7(14-15)9(10,11)12/h5H,4H2,1-3H3
InChIKeyJKQFRLHDCYETKW-UHFFFAOYSA-N
XLogP1.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate (CID 164905846) is tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cnc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is JKQFRLHDCYETKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)17-6(16)4-15-5-13-7(14-15)9(10,11)12/h5H,4H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate?
tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 251.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 164905846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).