4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole-3-thiol|4-isopropyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole-3-thiol|4-Isopropyl-5-(4,5,6,7-tetrahydro...

General Information

Structure

Molecular Formula

C₁₃H₁₇N₃S₂

Molecular Mass

279.42418

Exact Mass

279.08638956

Charge

InChI

InChI=1S/C13H17N3S2/c1-8(2)16-12(14-15-13(16)17)10-7-18-11-6-4-3-5-9(10)11/h7-8H,3-6H2,1-2H3,(H,15,17)

InChIKey

GXYQMRCSDPKVFL-UHFFFAOYSA-N

Canonic Smiles

CC(n1c(S)nnc1c1csc2c1CCCC2)C

Isomeric Smiles

c1(c2c3c(sc2)CCCC3)n(c(nn1)S)C(C)C

Calculated Properties

JChem

Acid pKa

8.138083

H Acceptors

H Donor

LogD (pH = 5.5)

4.0577426

LogD (pH = 7.4)

3.9888084

Log P

4.0587463

Molar Refractivity

90.4039

Polarizability

30.176811

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 name

4-(propan-2-yl)-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

4-isopropyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole-3-thiol

Synonyms

4-Isopropyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

MDL Number

MFCD03423444

PubChem CID

17310924

PubChem SID

160991072

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Properties

Related Proteins

Molecular Spectra

No Data Available

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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

Molecule

ID:27765