1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine|1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylthio)-1H-1,2,4-triazol-5-amine|2-(4-amino-1,2,4-triazol-3-yl)-5-(methylsulfan...

General Information

Structure

Molecular Formula

C₅H₈N₈S

Molecular Mass

212.23562

Exact Mass

212.0592633

Charge

InChI

InChI=1S/C5H8N8S/c1-14-4-9-3(6)13(11-4)5-10-8-2-12(5)7/h2H,7H2,1H3,(H2,6,9,11)

InChIKey

OXEYYBCHESLQAB-UHFFFAOYSA-N

Canonic Smiles

CSc1nn(c(n1)N)c1nncn1N

Isomeric Smiles

n1(c2nncn2N)c(nc(n1)SC)N

Calculated Properties

JChem

Acid pKa

19.567314

H Acceptors

H Donor

LogD (pH = 5.5)

-0.8257246

LogD (pH = 7.4)

-0.8254029

Log P

-0.8253988

Molar Refractivity

59.0115

Polarizability

19.130655

Polar Surface Area

113.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine

Synonyms

1-(4-amino-4H-1,2,4-triazol-3-yl)-3-(methylthio)-1H-1,2,4-triazol-5-amine

IUPAC Traditional name

2-(4-amino-1,2,4-triazol-3-yl)-5-(methylsulfanyl)-1,2,4-triazol-3-amine

Names and Identifiers

Registration numbers

MDL Number

MFCD00728600

PubChem CID

2798065

PubChem SID

162073339

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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:86223