CAS 588685-90-9|4-methyl-5-(5-methyl-3-thienyl)-4H-1,2,4-triazole-3-thiol|4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazole-3-thiol|4-methyl-5-(5-methylthiophen-3-yl)-4H-1,2,4-triazole-3-thiol|4-Met...

General Information

Structure

Molecular Formula

C₈H₉N₃S₂

Molecular Mass

211.30716

Exact Mass

211.0237893

Charge

InChI

InChI=1S/C8H9N3S2/c1-5-3-6(4-13-5)7-9-10-8(12)11(7)2/h3-4H,1-2H3,(H,10,12)

InChIKey

VNHTUWVJDPAIDD-UHFFFAOYSA-N

Canonic Smiles

Cc1scc(c1)c1nnc(n1C)S

Isomeric Smiles

n1(c(c2cc(sc2)C)nnc1S)C

Calculated Properties

JChem

Acid pKa

7.9199843

H Acceptors

H Donor

LogD (pH = 5.5)

2.3448935

LogD (pH = 7.4)

2.2368047

Log P

2.3465304

Molar Refractivity

68.8725

Polarizability

21.789537

Polar Surface Area

30.71

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-methyl-5-(5-methyl-3-thienyl)-4H-1,2,4-triazole-3-thiol4-Methyl-5-(5-methylthien-3-yl)-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

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 Traditional name

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27730