3-(ethylthio)-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-amine|3-(ethylsulfanyl)-5-(thiophen-2-yl)-1,2,4-triazol-4-amine|3-(ethylsulfanyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-amine

General Information

Structure

Molecular Formula

C₈H₁₀N₄S₂

Molecular Mass

226.3218

Exact Mass

226.03468834

Charge

InChI

InChI=1S/C8H10N4S2/c1-2-13-8-11-10-7(12(8)9)6-4-3-5-14-6/h3-5H,2,9H2,1H3

InChIKey

UWTQTJQKRFIQDP-UHFFFAOYSA-N

Canonic Smiles

CCSc1nnc(n1N)c1cccs1

Isomeric Smiles

c1(n(c(nn1)SCC)N)c1sccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2961073

LogD (pH = 7.4)

1.2961401

Log P

1.2961406

Molar Refractivity

74.1453

Polarizability

23.106155

Polar Surface Area

56.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(ethylthio)-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-amine

IUPAC Traditional name

3-(ethylsulfanyl)-5-(thiophen-2-yl)-1,2,4-triazol-4-amine

IUPAC name

3-(ethylsulfanyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-amine

Names and Identifiers

Registration numbers

PubChem SID

162216578

PubChem CID

5176633

Registration numbers

Properties

No Data Available

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Related Proteins

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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:122225