3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid

C9H11F3N4O3 — CID 79795136

IUPAC3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCn1ccnn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-8(7(18)19,9(10,11)12)14-6(17)2-4-16-5-3-13-15-16/h3,5H,2,4H2,1H3,(H,14,17)(H,18,19)
InChIKeyKHZPXHCBKCRSKL-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.19
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 79795136) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
PubChem CID79795136
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(NC(=O)CCn1ccnn1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O3/c1-8(7(18)19,9(10,11)12)14-6(17)2-4-16-5-3-13-15-16/h3,5H,2,4H2,1H3,(H,14,17)(H,18,19)
InChIKeyKHZPXHCBKCRSKL-UHFFFAOYSA-N
XLogP0.19
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.19
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-(triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (CID 79795136) is 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is CC(NC(=O)CCn1ccnn1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is KHZPXHCBKCRSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-8(7(18)19,9(10,11)12)14-6(17)2-4-16-5-3-13-15-16/h3,5H,2,4H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[3-(triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 280.21 g/mol, XLogP of 0.19, 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-(triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 79795136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).