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

C8H10F3N3O5 — CID 86726532

IUPAC2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COCCc1cn[nH]n1
InChIInChI=1S/C6H9N3O3.C2HF3O2/c10-6(11)4-12-2-1-5-3-7-9-8-5;3-2(4,5)1(6)7/h3H,1-2,4H2,(H,10,11)(H,7,8,9);(H,6,7)
InChIKeyYJLNTPGLVQYOHF-UHFFFAOYSA-N
MW285.18 g/mol
LogP0.08
Rot. Bonds5

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

2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 86726532) has the molecular formula C8H10F3N3O5 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID86726532
Molecular FormulaC8H10F3N3O5
Molecular Weight285.18 g/mol
Exact Mass285.06
IUPAC Name2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COCCc1cn[nH]n1
InChIInChI=1S/C6H9N3O3.C2HF3O2/c10-6(11)4-12-2-1-5-3-7-9-8-5;3-2(4,5)1(6)7/h3H,1-2,4H2,(H,10,11)(H,7,8,9);(H,6,7)
InChIKeyYJLNTPGLVQYOHF-UHFFFAOYSA-N
XLogP0.08
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 86726532) is 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COCCc1cn[nH]n1.
What is the InChIKey of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YJLNTPGLVQYOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3.C2HF3O2/c10-6(11)4-12-2-1-5-3-7-9-8-5;3-2(4,5)1(6)7/h3H,1-2,4H2,(H,10,11)(H,7,8,9);(H,6,7).
What are the key properties of 2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 285.18 g/mol, XLogP of 0.08, 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]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86726532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).