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

C9H12F3N3O2S — CID 107305874

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

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

ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107305874) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107305874
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Nameethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCCOC(=O)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-3-17-6(16)4-5-15(2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3
InChIKeyUYNAWOQDPYVORR-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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Related Compounds

Ethyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 19019766
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304289
2-Methyl-3-{methyl[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino}propanoic acid
CID 107304302
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304325
Methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304754
Ethyl 2-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107305863
Methyl 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305865
Ethyl 2-[propan-2-yl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107305866
Methyl 2-[propyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107305870
Methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305875
Methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107305877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107305874) is ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is CCOC(=O)CCN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is UYNAWOQDPYVORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-17-6(16)4-5-15(2)8-13-7(14-18-8)9(10,11)12/h3-5H2,1-2H3.
What are the key properties of ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
ethyl 3-[methyl-[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 ethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107305874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).