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

C6H6F3N3O2S — CID 114449626

IUPACmethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCOC(=O)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H6F3N3O2S/c1-14-3(13)2-10-5-12-11-4(15-5)6(7,8)9/h2H2,1H3,(H,10,12)
InChIKeyNFVAGGRZEASZMY-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.14
Rot. Bonds3

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

methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (PubChem CID 114449626) has the molecular formula C6H6F3N3O2S and a molecular weight of 241.19 g/mol. Its IUPAC name is methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
PubChem CID114449626
Molecular FormulaC6H6F3N3O2S
Molecular Weight241.19 g/mol
Exact Mass241.01
IUPAC Namemethyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate
SMILESCOC(=O)CNc1nnc(C(F)(F)F)s1
InChIInChI=1S/C6H6F3N3O2S/c1-14-3(13)2-10-5-12-11-4(15-5)6(7,8)9/h2H2,1H3,(H,10,12)
InChIKeyNFVAGGRZEASZMY-UHFFFAOYSA-N
XLogP1.14
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The IUPAC name of methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate (CID 114449626) is methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is COC(=O)CNc1nnc(C(F)(F)F)s1.
What is the InChIKey of methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
The InChIKey is NFVAGGRZEASZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2S/c1-14-3(13)2-10-5-12-11-4(15-5)6(7,8)9/h2H2,1H3,(H,10,12).
What are the key properties of methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate?
methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate has a molecular weight of 241.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetate is sourced from PubChem (CID 114449626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).