ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate

C10H12F3N3O2S — CID 171808651

IUPACethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate
SMILESCCOC(=O)CC1CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-2-18-7(17)3-6-4-16(5-6)9-14-8(15-19-9)10(11,12)13/h6H,2-5H2,1H3
InChIKeyNKEAZMGOMXTNRW-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.95
Rot. Bonds4

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

ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate (PubChem CID 171808651) has the molecular formula C10H12F3N3O2S and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate
PubChem CID171808651
Molecular FormulaC10H12F3N3O2S
Molecular Weight295.29 g/mol
Exact Mass295.06
IUPAC Nameethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate
SMILESCCOC(=O)CC1CN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C10H12F3N3O2S/c1-2-18-7(17)3-6-4-16(5-6)9-14-8(15-19-9)10(11,12)13/h6H,2-5H2,1H3
InChIKeyNKEAZMGOMXTNRW-UHFFFAOYSA-N
XLogP1.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate (CID 171808651) is ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate is CCOC(=O)CC1CN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate?
The InChIKey is NKEAZMGOMXTNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S/c1-2-18-7(17)3-6-4-16(5-6)9-14-8(15-19-9)10(11,12)13/h6H,2-5H2,1H3.
What are the key properties of ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate?
ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate has a molecular weight of 295.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]azetidin-3-yl]acetate is sourced from PubChem (CID 171808651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).