CAS 89517-96-4|1H-1,2,4-triazole-3-sulfonamide|1H-1,2,4-triazole-3-sulfonamide|1H-1,2,4-Triazole-3-sulfonamide|4H-1,2,4-triazole-3-sulfonamide|4H-1,2,4-triazole-3-sulfonamide|4H-1,2,4-triazole-3-sul...

General Information

Structure

Molecular Formula

C₂H₄N₄O₂S

Molecular Mass

148.14376

Exact Mass

148.00549639

Charge

InChI

InChI=1S/C2H4N4O2S/c3-9(7,8)2-4-1-5-6-2/h1H,(H2,3,7,8)(H,4,5,6)

InChIKey

WXJWETDFIWKUHH-UHFFFAOYSA-N

Canonic Smiles

NS(=O)(=O)c1n[nH]cn1

Isomeric Smiles

[nH]1cnc(S(=O)(=O)N)n1

Calculated Properties

JChem

Acid pKa

4.682406

H Acceptors

H Donor

LogD (pH = 5.5)

-2.474723

LogD (pH = 7.4)

-2.8003106

Log P

-1.8153951

Molar Refractivity

30.8602

Polarizability

11.828886

Polar Surface Area

101.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

1H-1,2,4-triazole-3-sulfonamide 4H-1,2,4-triazole-3-sulfonamide

IUPAC Traditional name

1H-1,2,4-triazole-3-sulfonamide 4H-1,2,4-triazole-3-sulfonamide

Synonyms

1H-1,2,4-Triazole-3-sulfonamide4H-1,2,4-triazole-3-sulfonamide

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

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 name

• IUPAC Traditional name

• Synonyms

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

Properties

• Product Information

• Safety Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:63565