2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid

C6H6F3N3O2 — CID 66825790

IUPAC2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H6F3N3O2/c1-2(4(13)14)3-10-5(12-11-3)6(7,8)9/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKeyUYMUIJXBZPUWDA-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.01
Rot. Bonds2

About 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid

2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid (PubChem CID 66825790) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid
PubChem CID66825790
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid
SMILESCC(C(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H6F3N3O2/c1-2(4(13)14)3-10-5(12-11-3)6(7,8)9/h2H,1H3,(H,13,14)(H,10,11,12)
InChIKeyUYMUIJXBZPUWDA-UHFFFAOYSA-N
XLogP1.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid (CID 66825790) is 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid is CC(C(=O)O)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
The InChIKey is UYMUIJXBZPUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-2(4(13)14)3-10-5(12-11-3)6(7,8)9/h2H,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid?
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid has a molecular weight of 209.13 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoic acid is sourced from PubChem (CID 66825790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).