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

C5H3F3N2O2S — CID 59126499

IUPACtrifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OC(F)(F)F)s1
InChIInChI=1S/C5H3F3N2O2S/c1-2-9-10-3(13-2)4(11)12-5(6,7)8/h1H3
InChIKeyRDYFMEZJAUZLHA-UHFFFAOYSA-N
MW212.15 g/mol
LogP1.52
Rot. Bonds1

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

trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 59126499) has the molecular formula C5H3F3N2O2S and a molecular weight of 212.15 g/mol. Its IUPAC name is trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
PubChem CID59126499
Molecular FormulaC5H3F3N2O2S
Molecular Weight212.15 g/mol
Exact Mass211.99
IUPAC Nametrifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OC(F)(F)F)s1
InChIInChI=1S/C5H3F3N2O2S/c1-2-9-10-3(13-2)4(11)12-5(6,7)8/h1H3
InChIKeyRDYFMEZJAUZLHA-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Potassium 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 57596362
Ethyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
CID 137698745
Lithium(1+) ion 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
CID 137952038
1,1,2,2,2-Pentafluoroethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 59126843
5-(Trifluoromethyl)-1,3,4-thiadiazole-2-carboxylic acid
CID 72213250
Ethyl 5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
CID 80612316
Ethyl 5-(2,2-difluoroethoxy)-1,3,4-thiadiazole-2-carboxylate
CID 82005145
Ethyl 5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole-2-carboxylate
CID 125426808
Methyl 5-(trifluoromethyl)-1,3,4-thiadiazole-2-carboxylate
CID 130115666
5-(Difluoromethyl)-1,3,4-thiadiazole-2-carboxylic acid
CID 177700123
Methyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 22099273
Iodomethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
CID 59126650

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate (CID 59126499) is trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is Cc1nnc(C(=O)OC(F)(F)F)s1.
What is the InChIKey of trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is RDYFMEZJAUZLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2S/c1-2-9-10-3(13-2)4(11)12-5(6,7)8/h1H3.
What are the key properties of trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate?
trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 212.15 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 59126499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).