3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole|3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole|3-bromo-5-(3,5-dimethylpyrazol-1-yl)-1-methyl-1,2,4-triazole

General Information

Structure

Molecular Formula

C₈H₁₀BrN₅

Molecular Mass

256.1025

Exact Mass

255.01195735

Charge

InChI

InChI=1S/C8H10BrN5/c1-5-4-6(2)14(11-5)8-10-7(9)12-13(8)3/h4H,1-3H3

InChIKey

KRNNUSAEUWJULE-UHFFFAOYSA-N

Canonic Smiles

Cc1nn(c(c1)C)c1nc(nn1C)Br

Isomeric Smiles

c1(n2nc(cc2C)C)nc(nn1C)Br

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.8735818

LogD (pH = 7.4)

1.8741817

Log P

1.8741894

Molar Refractivity

69.8092

Polarizability

21.0259

Polar Surface Area

48.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole

IUPAC name

3-bromo-5-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-1H-1,2,4-triazole

IUPAC Traditional name

3-bromo-5-(3,5-dimethylpyrazol-1-yl)-1-methyl-1,2,4-triazole

Names and Identifiers

Registration numbers

PubChem CID

60174928

PubChem SID

162215306

Registration numbers

Properties

No Data Available

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Related Proteins

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Molecular Spectra

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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:120953