3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

C9H11F3N4O3 — CID 79795982

IUPAC3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NC(C)(C(=O)O)C(F)(F)F)n1cncn1
InChIInChI=1S/C9H11F3N4O3/c1-5(16-4-13-3-14-16)6(17)15-8(2,7(18)19)9(10,11)12/h3-5H,1-2H3,(H,15,17)(H,18,19)
InChIKeyKKXJTORDTMSQPW-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.36
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 79795982) 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-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
PubChem CID79795982
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NC(C)(C(=O)O)C(F)(F)F)n1cncn1
InChIInChI=1S/C9H11F3N4O3/c1-5(16-4-13-3-14-16)6(17)15-8(2,7(18)19)9(10,11)12/h3-5H,1-2H3,(H,15,17)(H,18,19)
InChIKeyKKXJTORDTMSQPW-UHFFFAOYSA-N
XLogP0.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.36
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-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (CID 79795982) is 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is CC(C(=O)NC(C)(C(=O)O)C(F)(F)F)n1cncn1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is KKXJTORDTMSQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-5(16-4-13-3-14-16)6(17)15-8(2,7(18)19)9(10,11)12/h3-5H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 280.21 g/mol, XLogP of 0.36, 4 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-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 79795982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).