CAS 118863-62-0|3-(4-bromophenyl)-1H-1,2,4-triazole|3-(4-Bromophenyl)-1H-[1,2,4]triazole|3-(4-bromophenyl)-1H-1,2,4-triazole|3-(4-bromophenyl)-4H-1,2,4-triazole|3-(4-bromophenyl)-4H-1,2,4-triazole|3...

General Information

Structure

Molecular Formula

C₈H₆BrN₃

Molecular Mass

224.05734

Exact Mass

222.97450921

Charge

InChI

InChI=1S/C8H6BrN3/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,(H,10,11,12)

InChIKey

XJSPWQRTWATLKK-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)c1n[nH]cn1

Isomeric Smiles

[nH]1nc(nc1)c1ccc(cc1)Br

Calculated Properties

JChem

Acid pKa

11.881212

H Acceptors

H Donor

LogD (pH = 5.5)

2.7347476

LogD (pH = 7.4)

2.734777

Log P

2.7347915

Molar Refractivity

61.9534

Polarizability

19.309082

Polar Surface Area

41.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

3-(4-bromophenyl)-1H-1,2,4-triazole 3-(4-bromophenyl)-4H-1,2,4-triazole

Synonyms

3-(4-Bromophenyl)-1H-[1,2,4]triazole3-(4-bromophenyl)-4H-1,2,4-triazole

IUPAC name

3-(4-bromophenyl)-1H-1,2,4-triazole 3-(4-bromophenyl)-4H-1,2,4-triazole

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• CAS Number

• MDL Number

Properties

• Safety Information

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:68476