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

C7H8F3N3O2S — CID 107304713

IUPACmethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-3(4(14)15-2)11-6-12-5(13-16-6)7(8,9)10/h3H,1-2H3,(H,11,12,13)
InChIKeyWHWWWYFYYANKTP-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.53
Rot. Bonds3

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

methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (PubChem CID 107304713) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
PubChem CID107304713
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Namemethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(C(F)(F)F)ns1
InChIInChI=1S/C7H8F3N3O2S/c1-3(4(14)15-2)11-6-12-5(13-16-6)7(8,9)10/h3H,1-2H3,(H,11,12,13)
InChIKeyWHWWWYFYYANKTP-UHFFFAOYSA-N
XLogP1.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
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

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Related Compounds

Methyl 2-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 14749035
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304267
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304270
Methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304304
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
3-Methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304405
N-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304659
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304678
Ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304732
Methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304754
Ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate (CID 107304713) is methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is COC(=O)C(C)Nc1nc(C(F)(F)F)ns1.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
The InChIKey is WHWWWYFYYANKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-3(4(14)15-2)11-6-12-5(13-16-6)7(8,9)10/h3H,1-2H3,(H,11,12,13).
What are the key properties of methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate?
methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate has a molecular weight of 255.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate is sourced from PubChem (CID 107304713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).