CAS 7343-33-1|3-bromo-1H-1,2,4-triazole|3-Bromo-1H-1,2,4-triazole|3-bromo-1H-1,2,4-triazole|5-bromo-1H-1,2,4-triazole|3-bromo-2H-1,2,4-triazole|3-bromo-4H-1,2,4-triazole|3-bromo-4H-1,2,4-triazole|3-...

General Information

Structure

Molecular Formula

C₂H₂BrN₃

Molecular Mass

147.96138

Exact Mass

146.94320908

Charge

InChI

InChI=1S/C2H2BrN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)

InChIKey

HHIZISRHAQPAMY-UHFFFAOYSA-N

Canonic Smiles

Brc1n[nH]cn1

Isomeric Smiles

n1c(n[nH]c1)Br

Calculated Properties

JChem

Acid pKa

8.08491

H Acceptors

H Donor

LogD (pH = 5.5)

-0.04269089

LogD (pH = 7.4)

-0.11413598

Log P

-0.04160875

Molar Refractivity

26.8538

Polarizability

9.531905

Polar Surface Area

41.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

3-Bromo-1H-1,2,4-triazole3-bromo-4H-1,2,4-triazole5-bromo-1H-1,2,4-triazole

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

MFCD01421960MFCD10698553

CAS Number

7343-33-1

PubChem SID

160988079

PubChem CID

139000

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant/Light Sensitive/Store under Argon

Storage Condition

Store under N2

Product Information

95%

>95%

95+%

98%

Physical Property

187-189°C

191 - 193 °C

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

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

Synonyms

3-Bromo-1H-1,2,4-triazole3-bromo-4H-1,2,4-triazole5-bromo-1H-1,2,4-triazole

IUPAC name

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

Registration numbers

MDL Number

MFCD01421960MFCD10698553

CAS Number

7343-33-1

PubChem SID

160988079

PubChem CID

139000

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant/Light Sensitive/Store under Argon

Storage Condition

Store under N2

Product Information

95%

>95%

95+%

98%

Physical Property

187-189°C

191 - 193 °C

Molecule

ID:24772