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

C9H12F3N3O2S — CID 107305865

IUPACmethyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCN(CCC(=O)OC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-15(5-4-6(16)17-2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3
InChIKeyFEGYEEPVBKFYOK-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.95
Rot. Bonds5

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

methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107305865) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107305865
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Namemethyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCN(CCC(=O)OC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-15(5-4-6(16)17-2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3
InChIKeyFEGYEEPVBKFYOK-UHFFFAOYSA-N
XLogP1.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107305865) is methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is CCN(CCC(=O)OC)c1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is FEGYEEPVBKFYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-15(5-4-6(16)17-2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3.
What are the key properties of methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 283.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107305865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).