3-[5-(imidazol-1-ylmethyl)-2H-1,2,4-triazol-3-yl]aniline|3-(3-((1H-imidazol-1-yl)methyl)-1H-1,2,4-triazol-5-yl)aniline|3-[3-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]aniline

General Information

Structure

Molecular Formula

C₁₂H₁₂N₆

Molecular Mass

240.26388

Exact Mass

240.11234441

Charge

InChI

InChI=1S/C12H12N6/c13-10-3-1-2-9(6-10)12-15-11(16-17-12)7-18-5-4-14-8-18/h1-6,8H,7,13H2,(H,15,16,17)

InChIKey

YFYIHMNYTZYZOC-UHFFFAOYSA-N

Canonic Smiles

Nc1cccc(c1)c1[nH]nc(n1)Cn1cncc1

Isomeric Smiles

n1c([nH]nc1Cn1cncc1)c1cc(N)ccc1

Calculated Properties

JChem

Acid pKa

11.2172785

H Acceptors

H Donor

LogD (pH = 5.5)

0.5113353

LogD (pH = 7.4)

1.0872158

Log P

1.1542201

Molar Refractivity

80.6963

Polarizability

25.82692

Polar Surface Area

85.41

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-[5-(imidazol-1-ylmethyl)-2H-1,2,4-triazol-3-yl]aniline

IUPAC name

3-[3-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]aniline

Synonyms

3-(3-((1H-imidazol-1-yl)methyl)-1H-1,2,4-triazol-5-yl)aniline

Names and Identifiers

Registration numbers

PubChem CID

46398125

PubChem SID

162219296

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:124943