3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid

C9H12F3N3O2S — CID 79799268

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCCCc1nsc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2S/c1-3-4-5-13-7(18-15-5)14-8(2,6(16)17)9(10,11)12/h3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyQCXMAMZEUOPBAC-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.31
Rot. Bonds5

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

3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (PubChem CID 79799268) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
PubChem CID79799268
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
SMILESCCCc1nsc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H12F3N3O2S/c1-3-4-5-13-7(18-15-5)14-8(2,6(16)17)9(10,11)12/h3-4H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyQCXMAMZEUOPBAC-UHFFFAOYSA-N
XLogP2.31
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid (CID 79799268) is 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is CCCc1nsc(NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
The InChIKey is QCXMAMZEUOPBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-4-5-13-7(18-15-5)14-8(2,6(16)17)9(10,11)12/h3-4H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid is sourced from PubChem (CID 79799268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).