CAS 61019-25-8|4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol|4-Amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol|4-Amino-3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazole|4-Amino-2,4-dihydro-5...

General Information

Structure

Molecular Formula

C₈H₇FN₄S

Molecular Mass

210.2313832

Exact Mass

210.03754546

Charge

InChI

InChI=1S/C8H7FN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)

InChIKey

KFHVTGBJHALSNP-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1)c1nnc(n1N)S

Isomeric Smiles

n1nc(n(c1c1ccc(cc1)F)N)S

Calculated Properties

JChem

Acid pKa

7.284237

H Acceptors

H Donor

LogD (pH = 5.5)

0.86679304

LogD (pH = 7.4)

0.53164065

Log P

0.8736545

Molar Refractivity

67.9249

Polarizability

20.420568

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

4-Amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol4-Amino-3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazole4-Amino-2,4-dihydro-5-(4-fluorophenyl)-3H-1,2,4-triazole-3-thione

IUPAC name

4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

4-amino-5-(4-fluorophenyl)-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Harmful/Irritant

Product Information

Purity

95%

Physical Property

1.951

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

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• PubChem CID

• PubChem SID

• CAS Number

• MDL Number

Properties

• Safety Information

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:58935