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

C7H8F3N3O2S — CID 107304754

IUPACmethyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-15-4(14)2-3-11-6-12-5(13-16-6)7(8,9)10/h2-3H2,1H3,(H,11,12,13)
InChIKeyYXVWQWBMOPJKIG-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.53
Rot. Bonds4

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

methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107304754) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107304754
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Namemethyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)CCNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-15-4(14)2-3-11-6-12-5(13-16-6)7(8,9)10/h2-3H2,1H3,(H,11,12,13)
InChIKeyYXVWQWBMOPJKIG-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

Analyze methyl 3-[[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

Related Compounds

N-[3-(2-methoxyethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105681610
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304259
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304264
3-[Methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304286
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
Ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304357
3-Methyl-2-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]butanoic acid
CID 107304364
2-[[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]butanoic acid
CID 107304365
2,2-Dimethyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304416
3-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304427
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304437
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107304754) is methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is COC(=O)CCNc1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is YXVWQWBMOPJKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-15-4(14)2-3-11-6-12-5(13-16-6)7(8,9)10/h2-3H2,1H3,(H,11,12,13).
What are the key properties of methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate 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 methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107304754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).