5-bromo-3-chloro-1H-1,2,4-triazole|5-bromo-3-chloro-1H-1,2,4-triazole|3-bromo-5-chloro-2H-1,2,4-triazole|3-bromo-5-chloro-1H-1,2,4-triazole|3-Bromo-5-chloro-1H-1,2,4-triazole|3-bromo-5-chloro-1H-1,2...

General Information

Structure

Molecular Formula

C₂HBrClN₃

Molecular Mass

182.40644

Exact Mass

180.90423673

Charge

InChI

InChI=1S/C2HBrClN3/c3-1-5-2(4)7-6-1/h(H,5,6,7)

InChIKey

LYBWHBAOGXXXKE-UHFFFAOYSA-N

Canonic Smiles

Brc1n[nH]c(n1)Cl

Isomeric Smiles

n1c(n[nH]c1Cl)Br

Calculated Properties

JChem

Acid pKa

5.8308196

H Acceptors

H Donor

LogD (pH = 5.5)

1.5375146

LogD (pH = 7.4)

0.83333963

Log P

1.5635276

Molar Refractivity

32.0429

Polarizability

11.660461

Polar Surface Area

41.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-bromo-5-chloro-2H-1,2,4-triazole 3-bromo-5-chloro-1H-1,2,4-triazole

Synonyms

5-bromo-3-chloro-1H-1,2,4-triazole3-Bromo-5-chloro-1H-1,2,4-triazole

IUPAC name

5-bromo-3-chloro-1H-1,2,4-triazole 3-bromo-5-chloro-1H-1,2,4-triazole

Names and Identifiers

Registration numbers

MDL Number

MFCD20502931MFCD19103661

PubChem SID

162027145

PubChem CID

56723823

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Physical Property

Melting Point

178 - 180°C

Hydrophobicity(logP)

1.413

Product Information

Purity

95%

Properties

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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• MDL Number

• PubChem SID

• PubChem CID

Properties

• Safety Information

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:61404