ethyl 2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate|ethyl 2-(3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl)acetate|ethyl 2-[5-(pyridin-2-yl)-2H-1,2,4-triazol-3-yl]acetate

General Information

Structure

Molecular Formula

C₁₁H₁₂N₄O₂

Molecular Mass

232.23858

Exact Mass

232.09602564

Charge

InChI

InChI=1S/C11H12N4O2/c1-2-17-10(16)7-9-13-11(15-14-9)8-5-3-4-6-12-8/h3-6H,2,7H2,1H3,(H,13,14,15)

InChIKey

DPLNPVJABPTLCX-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)Cc1[nH]nc(n1)c1ccccn1

Isomeric Smiles

n1c(n[nH]c1CC(=O)OCC)c1ncccc1

Calculated Properties

JChem

Acid pKa

7.558825

H Acceptors

H Donor

LogD (pH = 5.5)

1.6187147

LogD (pH = 7.4)

1.4019369

Log P

1.6223845

Molar Refractivity

72.1042

Polarizability

23.790726

Polar Surface Area

80.76

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

ethyl 2-[3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate

Synonyms

ethyl 2-(3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl)acetate

IUPAC Traditional name

ethyl 2-[5-(pyridin-2-yl)-2H-1,2,4-triazol-3-yl]acetate

Names and Identifiers

Registration numbers

PubChem SID

162218071

PubChem CID

39841049

Registration numbers

Properties

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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:123718