5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate

C10H4F3N2O2S- — CID 23365075

IUPAC5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate
SMILESO=C([O-])c1nsc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H5F3N2O2S/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8/h1-4H,(H,16,17)/p-1
InChIKeyCCAPIZHUHIMGSY-UHFFFAOYSA-M
MW273.22 g/mol
LogP1.59
Rot. Bonds2

About 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate

5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate (PubChem CID 23365075) has the molecular formula C10H4F3N2O2S- and a molecular weight of 273.22 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate
PubChem CID23365075
Molecular FormulaC10H4F3N2O2S-
Molecular Weight273.22 g/mol
Exact Mass273.00
IUPAC Name5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate
SMILESO=C([O-])c1nsc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C10H5F3N2O2S/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8/h1-4H,(H,16,17)/p-1
InChIKeyCCAPIZHUHIMGSY-UHFFFAOYSA-M
XLogP1.59
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-thiophen-2-ylethanamine;5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylic acid
CID 162622063
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
sodium 4-hydroxy-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 160510816
potassium 4-amino-3-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylate
CID 161274027
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
CID 89139091
CID 89139091
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
N-(3-aminopropyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119408105
2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
3,4,5-trifluoro-N-[3-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]benzamide
CID 167825430
5-[3-(trifluoromethyl)phenyl]thiadiazole
CID 57163700

Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate (CID 23365075) is 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate is O=C([O-])c1nsc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
The InChIKey is CCAPIZHUHIMGSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H5F3N2O2S/c11-10(12,13)6-3-1-2-5(4-6)8-14-7(9(16)17)15-18-8/h1-4H,(H,16,17)/p-1.
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate?
5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate has a molecular weight of 273.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenyl]-1,2,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 23365075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).