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

C11H9BrClN3O2 — CID 107613372

IUPAC3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(Br)c(Cl)c2)nn1
InChIInChI=1S/C11H9BrClN3O2/c12-9-3-2-8(5-10(9)13)16-6-7(14-15-16)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18)
InChIKeyUAAWFSWWKIGWGE-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.70
Rot. Bonds4

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

3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid (PubChem CID 107613372) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
PubChem CID107613372
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(Br)c(Cl)c2)nn1
InChIInChI=1S/C11H9BrClN3O2/c12-9-3-2-8(5-10(9)13)16-6-7(14-15-16)1-4-11(17)18/h2-3,5-6H,1,4H2,(H,17,18)
InChIKeyUAAWFSWWKIGWGE-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
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
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5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538615
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
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
3-[1-(3-cyanophenyl)triazol-4-yl]propanoic acid
CID 82369420
3-(1-pyrimidin-5-yltriazol-4-yl)propanoic acid
CID 107588962

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid (CID 107613372) is 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(Br)c(Cl)c2)nn1.
What is the InChIKey of 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is UAAWFSWWKIGWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c12-9-3-2-8(5-10(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-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid?
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 330.57 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107613372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).