3,4-dimethyl-2-(4H-1,2,4-triazol-4-yl)aniline|3,4-dimethyl-2-(4H-1,2,4-triazol-4-yl)aniline|3,4-dimethyl-2-(1,2,4-triazol-4-yl)aniline

General Information

Structure

Molecular Formula

C₁₀H₁₂N₄

Molecular Mass

188.22908

Exact Mass

188.1061964

Charge

InChI

InChI=1S/C10H12N4/c1-7-3-4-9(11)10(8(7)2)14-5-12-13-6-14/h3-6H,11H2,1-2H3

InChIKey

WGMCLWHDGAJITQ-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(c1n1cnnc1)C)C

Isomeric Smiles

n1(c2c(c(ccc2N)C)C)cnnc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.015781594

LogD (pH = 7.4)

0.09154343

Log P

0.0926

Molar Refractivity

69.0054

Polarizability

21.199818

Polar Surface Area

56.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3,4-dimethyl-2-(4H-1,2,4-triazol-4-yl)aniline

IUPAC name

3,4-dimethyl-2-(4H-1,2,4-triazol-4-yl)aniline

IUPAC Traditional name

3,4-dimethyl-2-(1,2,4-triazol-4-yl)aniline

Names and Identifiers

Registration numbers

PubChem CID

51048378

PubChem SID

162218728

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:124375