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

C10H7BrFN3O2 — CID 107626227

IUPAC2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C10H7BrFN3O2/c11-8-2-1-6(12)3-9(8)15-5-7(13-14-15)4-10(16)17/h1-3,5H,4H2,(H,16,17)
InChIKeyINDFGSNAFMOUHU-UHFFFAOYSA-N
MW300.09 g/mol
LogP1.80
Rot. Bonds3

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

2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid (PubChem CID 107626227) has the molecular formula C10H7BrFN3O2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
PubChem CID107626227
Molecular FormulaC10H7BrFN3O2
Molecular Weight300.09 g/mol
Exact Mass298.97
IUPAC Name2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(-c2cc(F)ccc2Br)nn1
InChIInChI=1S/C10H7BrFN3O2/c11-8-2-1-6(12)3-9(8)15-5-7(13-14-15)4-10(16)17/h1-3,5H,4H2,(H,16,17)
InChIKeyINDFGSNAFMOUHU-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
CID 107626218
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
2-[1-(4-fluorophenyl)triazol-4-yl]acetic acid
CID 83642133
2-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]acetic acid
CID 107461214
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107627287
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]acetic acid
CID 107461227
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107627683
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
1-(2-bromo-5-fluorophenyl)triazole-4-carbaldehyde
CID 107627644
2-[1-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]acetic acid
CID 107461204
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole
CID 62401176

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid (CID 107626227) is 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid is O=C(O)Cc1cn(-c2cc(F)ccc2Br)nn1.
What is the InChIKey of 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid?
The InChIKey is INDFGSNAFMOUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O2/c11-8-2-1-6(12)3-9(8)15-5-7(13-14-15)4-10(16)17/h1-3,5H,4H2,(H,16,17).
What are the key properties of 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid?
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid has a molecular weight of 300.09 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107626227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).