3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

C6H6F3N3O3 — CID 107410372

IUPAC3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C(=O)O)(n1cn[nH]c1=O)C(F)(F)F
InChIInChI=1S/C6H6F3N3O3/c1-5(3(13)14,6(7,8)9)12-2-10-11-4(12)15/h2H,1H3,(H,11,15)(H,13,14)
InChIKeyMQKCPAGGTPRXTE-UHFFFAOYSA-N
MW225.13 g/mol
LogP-0.07
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid

3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (PubChem CID 107410372) has the molecular formula C6H6F3N3O3 and a molecular weight of 225.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
PubChem CID107410372
Molecular FormulaC6H6F3N3O3
Molecular Weight225.13 g/mol
Exact Mass225.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
SMILESCC(C(=O)O)(n1cn[nH]c1=O)C(F)(F)F
InChIInChI=1S/C6H6F3N3O3/c1-5(3(13)14,6(7,8)9)12-2-10-11-4(12)15/h2H,1H3,(H,11,15)(H,13,14)
InChIKeyMQKCPAGGTPRXTE-UHFFFAOYSA-N
XLogP-0.07
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410225
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410280
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410373

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid (CID 107410372) is 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is CC(C(=O)O)(n1cn[nH]c1=O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
The InChIKey is MQKCPAGGTPRXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O3/c1-5(3(13)14,6(7,8)9)12-2-10-11-4(12)15/h2H,1H3,(H,11,15)(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid has a molecular weight of 225.13 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid is sourced from PubChem (CID 107410372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).