3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid

C6H5F3N2O2S — CID 82391526

IUPAC3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESCc1nsc(C(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O2S/c1-2-10-4(14-11-2)3(5(12)13)6(7,8)9/h3H,1H3,(H,12,13)
InChIKeyFMPQPIFMRXBXDP-UHFFFAOYSA-N
MW226.18 g/mol
LogP1.58
Rot. Bonds2

About 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid

3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid (PubChem CID 82391526) has the molecular formula C6H5F3N2O2S and a molecular weight of 226.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
PubChem CID82391526
Molecular FormulaC6H5F3N2O2S
Molecular Weight226.18 g/mol
Exact Mass226.00
IUPAC Name3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid
SMILESCc1nsc(C(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O2S/c1-2-10-4(14-11-2)3(5(12)13)6(7,8)9/h3H,1H3,(H,12,13)
InChIKeyFMPQPIFMRXBXDP-UHFFFAOYSA-N
XLogP1.58
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid (CID 82391526) is 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid is Cc1nsc(C(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
The InChIKey is FMPQPIFMRXBXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S/c1-2-10-4(14-11-2)3(5(12)13)6(7,8)9/h3H,1H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid?
3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid has a molecular weight of 226.18 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methyl-1,2,4-thiadiazol-5-yl)propanoic acid is sourced from PubChem (CID 82391526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).