methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate

C5H3F3N2O2S — CID 130115666

IUPACmethyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C5H3F3N2O2S/c1-12-3(11)2-9-10-4(13-2)5(6,7)8/h1H3
InChIKeyWEVAXDKFJFMCNA-UHFFFAOYSA-N
MW212.15 g/mol
LogP1.34
Rot. Bonds1

About methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate

methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 130115666) has the molecular formula C5H3F3N2O2S and a molecular weight of 212.15 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID130115666
Molecular FormulaC5H3F3N2O2S
Molecular Weight212.15 g/mol
Exact Mass211.99
IUPAC Namemethyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C5H3F3N2O2S/c1-12-3(11)2-9-10-4(13-2)5(6,7)8/h1H3
InChIKeyWEVAXDKFJFMCNA-UHFFFAOYSA-N
XLogP1.34
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate (CID 130115666) is methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(C(F)(F)F)s1.
What is the InChIKey of methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is WEVAXDKFJFMCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2S/c1-12-3(11)2-9-10-4(13-2)5(6,7)8/h1H3.
What are the key properties of methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate?
methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 212.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 130115666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).