2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O3 — CID 79258376

IUPAC2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)CC(F)(F)F)n1cncn1
InChIInChI=1S/C9H11F3N4O3/c1-6(16-5-13-4-14-16)8(19)15(2-7(17)18)3-9(10,11)12/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyYVOWLDJZYCAJSR-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.31
Rot. Bonds5

About 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258376) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258376
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)CC(F)(F)F)n1cncn1
InChIInChI=1S/C9H11F3N4O3/c1-6(16-5-13-4-14-16)8(19)15(2-7(17)18)3-9(10,11)12/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyYVOWLDJZYCAJSR-UHFFFAOYSA-N
XLogP0.31
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258376) is 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C(=O)N(CC(=O)O)CC(F)(F)F)n1cncn1.
What is the InChIKey of 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YVOWLDJZYCAJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O3/c1-6(16-5-13-4-14-16)8(19)15(2-7(17)18)3-9(10,11)12/h4-6H,2-3H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 280.21 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,4-triazol-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).