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

C7H10FN3O2 — CID 84660872

IUPAC2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CCF
InChIInChI=1S/C7H10FN3O2/c1-5(7(12)13)6-9-4-10-11(6)3-2-8/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyXOAJEBALHPZZPO-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.44
Rot. Bonds4

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

2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84660872) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84660872
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CCF
InChIInChI=1S/C7H10FN3O2/c1-5(7(12)13)6-9-4-10-11(6)3-2-8/h4-5H,2-3H2,1H3,(H,12,13)
InChIKeyXOAJEBALHPZZPO-UHFFFAOYSA-N
XLogP0.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84660872) is 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C(=O)O)c1ncnn1CCF.
What is the InChIKey of 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is XOAJEBALHPZZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c1-5(7(12)13)6-9-4-10-11(6)3-2-8/h4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 187.17 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84660872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).