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

C7H8F3N3O2S — CID 114449639

IUPACethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8F3N3O2S/c1-2-15-4(14)3-11-6-13-12-5(16-6)7(8,9)10/h2-3H2,1H3,(H,11,13)
InChIKeyHNKAXBVJCKKMIH-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.53
Rot. Bonds4

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

ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (PubChem CID 114449639) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
PubChem CID114449639
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Nameethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C7H8F3N3O2S/c1-2-15-4(14)3-11-6-13-12-5(16-6)7(8,9)10/h2-3H2,1H3,(H,11,13)
InChIKeyHNKAXBVJCKKMIH-UHFFFAOYSA-N
XLogP1.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (CID 114449639) is ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is CCOC(=O)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The InChIKey is HNKAXBVJCKKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-2-15-4(14)3-11-6-13-12-5(16-6)7(8,9)10/h2-3H2,1H3,(H,11,13).
What are the key properties of ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate has a molecular weight of 255.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is sourced from PubChem (CID 114449639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).