ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate

C9H10F3N3O3 — CID 91926470

IUPACethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc(C(C)=O)c1C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-3-18-6(17)4-15-8(9(10,11)12)7(5(2)16)13-14-15/h3-4H2,1-2H3
InChIKeyYTNGLYMINHDXOF-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.06
Rot. Bonds4

About ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate

ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate (PubChem CID 91926470) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate
PubChem CID91926470
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Nameethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnc(C(C)=O)c1C(F)(F)F
InChIInChI=1S/C9H10F3N3O3/c1-3-18-6(17)4-15-8(9(10,11)12)7(5(2)16)13-14-15/h3-4H2,1-2H3
InChIKeyYTNGLYMINHDXOF-UHFFFAOYSA-N
XLogP1.06
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate (CID 91926470) is ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate is CCOC(=O)Cn1nnc(C(C)=O)c1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate?
The InChIKey is YTNGLYMINHDXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-3-18-6(17)4-15-8(9(10,11)12)7(5(2)16)13-14-15/h3-4H2,1-2H3.
What are the key properties of ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate?
ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate has a molecular weight of 265.19 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-acetyl-5-(trifluoromethyl)triazol-1-yl]acetate is sourced from PubChem (CID 91926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).