3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid

C12H12FN3O2 — CID 82480476

IUPAC3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(-c2ccccc2F)nc1CCC(=O)O
InChIInChI=1S/C12H12FN3O2/c1-16-10(6-7-11(17)18)14-12(15-16)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyWDYIALVQBLJZRV-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.64
Rot. Bonds4

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

3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 82480476) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid
PubChem CID82480476
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid
SMILESCn1nc(-c2ccccc2F)nc1CCC(=O)O
InChIInChI=1S/C12H12FN3O2/c1-16-10(6-7-11(17)18)14-12(15-16)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyWDYIALVQBLJZRV-UHFFFAOYSA-N
XLogP1.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid (CID 82480476) is 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid is Cn1nc(-c2ccccc2F)nc1CCC(=O)O.
What is the InChIKey of 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is WDYIALVQBLJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-10(6-7-11(17)18)14-12(15-16)8-4-2-3-5-9(8)13/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid?
3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 249.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 82480476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).