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

C6H6F3N3O2 — CID 112713670

IUPAC3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nncn1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)12-3-10-11-4(12)1-2-5(13)14/h3H,1-2H2,(H,13,14)
InChIKeyAFHVTXKBJWYAST-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.77
Rot. Bonds3

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

3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 112713670) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID112713670
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nncn1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)12-3-10-11-4(12)1-2-5(13)14/h3H,1-2H2,(H,13,14)
InChIKeyAFHVTXKBJWYAST-UHFFFAOYSA-N
XLogP0.77
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 112713670) is 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1nncn1C(F)(F)F.
What is the InChIKey of 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is AFHVTXKBJWYAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)12-3-10-11-4(12)1-2-5(13)14/h3H,1-2H2,(H,13,14).
What are the key properties of 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 209.13 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 112713670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).