5-(2-(benzo[d][1,3]dioxol-5-ylmethyl)-2H-tetrazol-5-yl)-2-methoxyaniline|5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-2-methoxyaniline|5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-2H-1,2,3,4-...

General Information

Structure

Molecular Formula

C₁₆H₁₅N₅O₃

Molecular Mass

325.322

Exact Mass

325.11748937

Charge

InChI

InChI=1S/C16H15N5O3/c1-22-13-5-3-11(7-12(13)17)16-18-20-21(19-16)8-10-2-4-14-15(6-10)24-9-23-14/h2-7H,8-9,17H2,1H3

InChIKey

CKNRQAUNICHHFS-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1N)c1nnn(n1)Cc1ccc2c(c1)OCO2

Isomeric Smiles

n1c(nnn1Cc1cc2c(OCO2)cc1)c1cc(c(cc1)OC)N

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.6225662

LogD (pH = 7.4)

2.6243231

Log P

2.6243455

Molar Refractivity

110.1793

Polarizability

33.15715

Polar Surface Area

97.31

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-(2-(benzo[d][1,3]dioxol-5-ylmethyl)-2H-tetrazol-5-yl)-2-methoxyaniline

IUPAC Traditional name

5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-2-methoxyaniline

IUPAC name

5-[2-(2H-1,3-benzodioxol-5-ylmethyl)-2H-1,2,3,4-tetrazol-5-yl]-2-methoxyaniline

Names and Identifiers

Registration numbers

PubChem CID

49651958

PubChem SID

162218419

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:124066