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

C8H10F3N3O2S — CID 107305875

IUPACmethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-14(4-3-5(15)16-2)7-12-6(13-17-7)8(9,10)11/h3-4H2,1-2H3
InChIKeyWNBHZCXPACNFKX-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.56
Rot. Bonds4

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

methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107305875) has the molecular formula C8H10F3N3O2S and a molecular weight of 269.25 g/mol. Its IUPAC name is methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107305875
Molecular FormulaC8H10F3N3O2S
Molecular Weight269.25 g/mol
Exact Mass269.04
IUPAC Namemethyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)CCN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H10F3N3O2S/c1-14(4-3-5(15)16-2)7-12-6(13-17-7)8(9,10)11/h3-4H2,1-2H3
InChIKeyWNBHZCXPACNFKX-UHFFFAOYSA-N
XLogP1.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107305875) is methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is COC(=O)CCN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is WNBHZCXPACNFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2S/c1-14(4-3-5(15)16-2)7-12-6(13-17-7)8(9,10)11/h3-4H2,1-2H3.
What are the key properties of methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 269.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107305875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).