2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid

C9H12F3N3O5 — CID 172846216

IUPAC2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(OCCc1cn[nH]n1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3O3.C2HF3O2/c1-5(7(11)12)13-3-2-6-4-8-10-9-6;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3,(H,11,12)(H,8,9,10);(H,6,7)
InChIKeyXLNUQHGKNXBJON-UHFFFAOYSA-N
MW299.21 g/mol
LogP0.47
Rot. Bonds5

About 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid

2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172846216) has the molecular formula C9H12F3N3O5 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID172846216
Molecular FormulaC9H12F3N3O5
Molecular Weight299.21 g/mol
Exact Mass299.07
IUPAC Name2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(OCCc1cn[nH]n1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3O3.C2HF3O2/c1-5(7(11)12)13-3-2-6-4-8-10-9-6;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3,(H,11,12)(H,8,9,10);(H,6,7)
InChIKeyXLNUQHGKNXBJON-UHFFFAOYSA-N
XLogP0.47
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid (CID 172846216) is 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid is CC(OCCc1cn[nH]n1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XLNUQHGKNXBJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3.C2HF3O2/c1-5(7(11)12)13-3-2-6-4-8-10-9-6;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3,(H,11,12)(H,8,9,10);(H,6,7).
What are the key properties of 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid?
2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 299.21 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172846216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).