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

C7H9F2N3O2 — CID 129320224

IUPACethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)n[nH]1
InChIInChI=1S/C7H9F2N3O2/c1-2-14-5(13)3-4-10-7(6(8)9)12-11-4/h6H,2-3H2,1H3,(H,10,11,12)
InChIKeyADSYPEMNURDDTB-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.85
Rot. Bonds4

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

ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 129320224) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID129320224
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Nameethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)n[nH]1
InChIInChI=1S/C7H9F2N3O2/c1-2-14-5(13)3-4-10-7(6(8)9)12-11-4/h6H,2-3H2,1H3,(H,10,11,12)
InChIKeyADSYPEMNURDDTB-UHFFFAOYSA-N
XLogP0.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate (CID 129320224) is ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(C(F)F)n[nH]1.
What is the InChIKey of ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is ADSYPEMNURDDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-2-14-5(13)3-4-10-7(6(8)9)12-11-4/h6H,2-3H2,1H3,(H,10,11,12).
What are the key properties of ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 205.16 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 129320224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).