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

C13H14FN3O2 — CID 82514285

IUPAC3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid
SMILESCCc1nncn1-c1cc(CCC(=O)O)ccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-12-16-15-8-17(12)11-7-9(3-5-10(11)14)4-6-13(18)19/h3,5,7-8H,2,4,6H2,1H3,(H,18,19)
InChIKeyXJCMIWHKWASMLX-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.99
Rot. Bonds5

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

3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid (PubChem CID 82514285) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid
PubChem CID82514285
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid
SMILESCCc1nncn1-c1cc(CCC(=O)O)ccc1F
InChIInChI=1S/C13H14FN3O2/c1-2-12-16-15-8-17(12)11-7-9(3-5-10(11)14)4-6-13(18)19/h3,5,7-8H,2,4,6H2,1H3,(H,18,19)
InChIKeyXJCMIWHKWASMLX-UHFFFAOYSA-N
XLogP1.99
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid?
The IUPAC name of 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid (CID 82514285) is 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid is CCc1nncn1-c1cc(CCC(=O)O)ccc1F.
What is the InChIKey of 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid?
The InChIKey is XJCMIWHKWASMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-12-16-15-8-17(12)11-7-9(3-5-10(11)14)4-6-13(18)19/h3,5,7-8H,2,4,6H2,1H3,(H,18,19).
What are the key properties of 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid?
3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid has a molecular weight of 263.27 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethyl-1,2,4-triazol-4-yl)-4-fluorophenyl]propanoic acid is sourced from PubChem (CID 82514285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).