ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate

C7H9F2N3O2 — CID 165140185

IUPACethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)Cn1cnnc1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-2-14-5(13)3-12-4-10-11-7(12)6(8)9/h4,6H,2-3H2,1H3
InChIKeyGWQZTPLGIZODJM-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.78
Rot. Bonds4

About ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate

ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate (PubChem CID 165140185) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
PubChem CID165140185
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Nameethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate
SMILESCCOC(=O)Cn1cnnc1C(F)F
InChIInChI=1S/C7H9F2N3O2/c1-2-14-5(13)3-12-4-10-11-7(12)6(8)9/h4,6H,2-3H2,1H3
InChIKeyGWQZTPLGIZODJM-UHFFFAOYSA-N
XLogP0.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate (CID 165140185) is ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate is CCOC(=O)Cn1cnnc1C(F)F.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate?
The InChIKey is GWQZTPLGIZODJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-2-14-5(13)3-12-4-10-11-7(12)6(8)9/h4,6H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate?
ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate has a molecular weight of 205.16 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 165140185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).