CAS 588687-45-0|5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol|5-(1-benzothiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol|5-(1-Benzothien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₁₁H₉N₃S₂

Molecular Mass

247.33926

Exact Mass

247.0237893

Charge

InChI

InChI=1S/C11H9N3S2/c1-14-10(12-13-11(14)15)8-6-16-9-5-3-2-4-7(8)9/h2-6H,1H3,(H,13,15)

InChIKey

HYAGAYJNXSBVSP-UHFFFAOYSA-N

Canonic Smiles

Cn1c(S)nnc1c1csc2c1cccc2

Isomeric Smiles

c1(c2csc3c2cccc3)n(c(nn1)S)C

Calculated Properties

JChem

Acid pKa

8.039421

H Acceptors

H Donor

LogD (pH = 5.5)

2.795005

LogD (pH = 7.4)

2.7102792

Log P

2.7962525

Molar Refractivity

80.0505

Polarizability

27.546984

Polar Surface Area

30.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-(1-benzothiophen-3-yl)-4-methyl-1,2,4-triazole-3-thiol

IUPAC name

5-(1-benzothiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Synonyms

5-(1-Benzothien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

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

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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

• IUPAC name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• CAS Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27771