[5-(5-bromopyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetic acid|2-[3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid|2-(3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl)acetic acid

General Information

Structure

Molecular Formula

C₉H₇BrN₄O₂

Molecular Mass

283.08148

Exact Mass

281.97523748

Charge

InChI

InChI=1S/C9H7BrN4O2/c10-6-1-5(3-11-4-6)9-12-7(13-14-9)2-8(15)16/h1,3-4H,2H2,(H,15,16)(H,12,13,14)

InChIKey

SGCHWNAETQCKII-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1[nH]nc(n1)c1cncc(c1)Br

Isomeric Smiles

n1c(n[nH]c1CC(=O)O)c1cc(Br)cnc1

Calculated Properties

JChem

Acid pKa

3.0004313

H Acceptors

H Donor

LogD (pH = 5.5)

-1.020322

LogD (pH = 7.4)

-1.9707165

Log P

1.1731075

Molar Refractivity

70.5813

Polarizability

22.836185

Polar Surface Area

91.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

[5-(5-bromopyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetic acid

IUPAC name

2-[3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetic acid

Synonyms

2-(3-(5-bromopyridin-3-yl)-1H-1,2,4-triazol-5-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem CID

18802134

PubChem SID

162217794

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:123441