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

C9H12F3N3O2S — CID 107305877

IUPACmethyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-5(6(16)17-3)4-15(2)8-13-7(14-18-8)9(10,11)12/h5H,4H2,1-3H3
InChIKeyYOBOMOSHYJWFCY-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.80
Rot. Bonds4

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

methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107305877) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107305877
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H12F3N3O2S/c1-5(6(16)17-3)4-15(2)8-13-7(14-18-8)9(10,11)12/h5H,4H2,1-3H3
InChIKeyYOBOMOSHYJWFCY-UHFFFAOYSA-N
XLogP1.80
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107305877) is methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is COC(=O)C(C)CN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is YOBOMOSHYJWFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-5(6(16)17-3)4-15(2)8-13-7(14-18-8)9(10,11)12/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 283.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107305877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).