CAS 4320-91-6|1,2,3-triazol-2-ylacetic acid|2-(2H-1,2,3-triazol-2-yl)acetic acid|2H-1,2,3-triazol-2-ylacetic acid|2H-1,2,3-Triazole-2-acetic acid|2-(2H-1,2,3-triazol-2-yl)acetic acid|2H-1,2,3 TRIAZO...

General Information

Structure

Molecular Formula

C₄H₅N₃O₂

Molecular Mass

127.1014

Exact Mass

127.03817642

Charge

InChI

InChI=1S/C4H5N3O2/c8-4(9)3-7-5-1-2-6-7/h1-2H,3H2,(H,8,9)

InChIKey

AUEJAOKPOPOGHM-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cn1nccn1

Isomeric Smiles

n1n(ncc1)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.8141139

H Acceptors

H Donor

LogD (pH = 5.5)

-3.4257867

LogD (pH = 7.4)

-4.289587

Log P

-0.79661095

Molar Refractivity

39.9746

Polarizability

10.625228

Polar Surface Area

68.01

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

1,2,3-triazol-2-ylacetic acid

IUPAC name

2-(2H-1,2,3-triazol-2-yl)acetic acid

Synonyms

2H-1,2,3-triazol-2-ylacetic acid2H-1,2,3-Triazole-2-acetic acid2-(2H-1,2,3-triazol-2-yl)acetic acid2H-1,2,3 TRIAZOLE-2-ACETIC ACID

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• Safety Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:70912