5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid

C13H13BrFN3O2 — CID 107626218

IUPAC5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C13H13BrFN3O2/c14-11-6-5-9(15)7-12(11)18-8-10(16-17-18)3-1-2-4-13(19)20/h5-8H,1-4H2,(H,19,20)
InChIKeyRQPWBBMXZLZELF-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.97
Rot. Bonds6

About 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid

5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid (PubChem CID 107626218) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
PubChem CID107626218
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C13H13BrFN3O2/c14-11-6-5-9(15)7-12(11)18-8-10(16-17-18)3-1-2-4-13(19)20/h5-8H,1-4H2,(H,19,20)
InChIKeyRQPWBBMXZLZELF-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
CID 104538602
5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538896
5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538615
5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 107575510
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107627287
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107627683

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid (CID 107626218) is 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(-c2cc(F)ccc2Br)nn1.
What is the InChIKey of 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid?
The InChIKey is RQPWBBMXZLZELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c14-11-6-5-9(15)7-12(11)18-8-10(16-17-18)3-1-2-4-13(19)20/h5-8H,1-4H2,(H,19,20).
What are the key properties of 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid?
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid has a molecular weight of 342.17 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 107626218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).