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

General Information

Structure

Molecular Formula

C₁₁H₁₁N₇

Molecular Mass

241.25194

Exact Mass

241.10759339

Charge

InChI

InChI=1S/C11H11N7/c12-9-3-1-8(2-4-9)11-15-10(16-17-11)5-18-7-13-6-14-18/h1-4,6-7H,5,12H2,(H,15,16,17)

InChIKey

IJUINBZNFJSATP-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(cc1)c1[nH]nc(n1)Cn1cncn1

Isomeric Smiles

n1c(n[nH]c1c1ccc(N)cc1)Cn1ncnc1

Calculated Properties

JChem

Acid pKa

11.141616

H Acceptors

H Donor

LogD (pH = 5.5)

0.68774104

LogD (pH = 7.4)

0.69114465

Log P

0.6912657

Molar Refractivity

90.9223

Polarizability

24.945354

Polar Surface Area

98.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

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

IUPAC name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem SID

162218078

PubChem CID

33779265

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:123725