3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid

C10H4ClF3N2O3S — CID 22229277

IUPAC3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1
InChIInChI=1S/C10H4ClF3N2O3S/c11-5-3-4(1-2-6(5)19-10(12,13)14)7-15-8(9(17)18)20-16-7/h1-3H,(H,17,18)
InChIKeyJYDSTGNRWXBRBZ-UHFFFAOYSA-N
MW324.67 g/mol
LogP3.46
Rot. Bonds3

About 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid

3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid (PubChem CID 22229277) has the molecular formula C10H4ClF3N2O3S and a molecular weight of 324.67 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
PubChem CID22229277
Molecular FormulaC10H4ClF3N2O3S
Molecular Weight324.67 g/mol
Exact Mass323.96
IUPAC Name3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid
SMILESO=C(O)c1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1
InChIInChI=1S/C10H4ClF3N2O3S/c11-5-3-4(1-2-6(5)19-10(12,13)14)7-15-8(9(17)18)20-16-7/h1-3H,(H,17,18)
InChIKeyJYDSTGNRWXBRBZ-UHFFFAOYSA-N
XLogP3.46
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid (CID 22229277) is 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid is O=C(O)c1nc(-c2ccc(OC(F)(F)F)c(Cl)c2)ns1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
The InChIKey is JYDSTGNRWXBRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N2O3S/c11-5-3-4(1-2-6(5)19-10(12,13)14)7-15-8(9(17)18)20-16-7/h1-3H,(H,17,18).
What are the key properties of 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid?
3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid has a molecular weight of 324.67 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethoxy)phenyl]-1,2,4-thiadiazole-5-carboxylic acid is sourced from PubChem (CID 22229277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).