3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid

C11H9BrFN3O2 — CID 107460544

IUPAC3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C11H9BrFN3O2/c12-9-5-8(2-3-10(9)13)16-6-7(14-15-16)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18)
InChIKeyVFIQWNAERVUHQF-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.19
Rot. Bonds4

About 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid

3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid (PubChem CID 107460544) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
PubChem CID107460544
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C11H9BrFN3O2/c12-9-5-8(2-3-10(9)13)16-6-7(14-15-16)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18)
InChIKeyVFIQWNAERVUHQF-UHFFFAOYSA-N
XLogP2.19
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]acetic acid
CID 107461214
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
CID 104781639
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538615
3-[1-(3,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369407
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
2-[1-(4-bromo-3-fluorophenyl)triazol-4-yl]ethanamine
CID 116641612

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid (CID 107460544) is 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(F)c(Br)c2)nn1.
What is the InChIKey of 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is VFIQWNAERVUHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c12-9-5-8(2-3-10(9)13)16-6-7(14-15-16)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18).
What are the key properties of 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid?
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 314.11 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).