CAS 93378-58-6|5-(4-methylphenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol|5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol|4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol|5-(4-...

General Information

Structure

Molecular Formula

C₁₂H₁₃N₃S

Molecular Mass

231.31672

Exact Mass

231.08301843

Charge

InChI

InChI=1S/C12H13N3S/c1-3-8-15-11(13-14-12(15)16)10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3,(H,14,16)

InChIKey

ZHSGDTYCPUCKAU-UHFFFAOYSA-N

Canonic Smiles

C=CCn1c(S)nnc1c1ccc(cc1)C

Isomeric Smiles

n1(c(nnc1S)c1ccc(cc1)C)CC=C

Calculated Properties

JChem

Acid pKa

8.177509

H Acceptors

H Donor

LogD (pH = 5.5)

3.1639538

LogD (pH = 7.4)

3.1005678

Log P

3.1648989

Molar Refractivity

80.9143

Polarizability

26.662016

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-(4-methylphenyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol

IUPAC name

5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Synonyms

4-Allyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol5-(4-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

MDL Number

PubChem CID

CAS Number

PubChem SID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

TSCA Listed

false

Storage Warning

IRRITANT

Physical Property

Hydrophobicity(logP)

3.265

Product Information

95%

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• MDL Number

• PubChem CID

• CAS Number

• PubChem SID

Properties

• Safety Information

• Physical Property

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27835