4-amino-5-phenethyl-4H-1,2,4-triazole-3-thiol|4-amino-5-(2-phenylethyl)-1,2,4-triazole-3-thiol|4-amino-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol|4-Amino-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₁₀H₁₂N₄S

Molecular Mass

220.29408

Exact Mass

220.0782674

Charge

InChI

InChI=1S/C10H12N4S/c11-14-9(12-13-10(14)15)7-6-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,13,15)

InChIKey

WTYQDWWHMIWHFX-UHFFFAOYSA-N

Canonic Smiles

Sc1nnc(n1N)CCc1ccccc1

Isomeric Smiles

n1(c(nnc1CCc1ccccc1)S)N

Calculated Properties

JChem

Acid pKa

7.878753

H Acceptors

H Donor

LogD (pH = 5.5)

1.1062851

LogD (pH = 7.4)

0.9889946

Log P

1.1081555

Molar Refractivity

66.3705

Polarizability

23.584295

Polar Surface Area

56.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

4-amino-5-phenethyl-4H-1,2,4-triazole-3-thiol4-Amino-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

10536908

PubChem SID

162103756

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Properties

Related Proteins

No Data Available

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Molecular Spectra

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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

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:71851