5-(5-Ethylthien-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol|5-(5-ethylthiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol|5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₁₁H₁₅N₃S₂

Molecular Mass

253.3869

Exact Mass

253.0707395

Charge

InChI

InChI=1S/C11H15N3S2/c1-3-5-14-10(12-13-11(14)15)8-6-9(4-2)16-7-8/h6-7H,3-5H2,1-2H3,(H,13,15)

InChIKey

FENQKNVVSREXLO-UHFFFAOYSA-N

Canonic Smiles

CCCn1c(S)nnc1c1csc(c1)CC

Isomeric Smiles

n1(c(c2cc(sc2)CC)nnc1S)CCC

Calculated Properties

JChem

Acid pKa

8.080547

H Acceptors

H Donor

LogD (pH = 5.5)

3.6692843

LogD (pH = 7.4)

3.5915055

Log P

3.6704295

Molar Refractivity

82.6691

Polarizability

27.305897

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

5-(5-Ethylthien-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

IUPAC name

5-(5-ethylthiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

MDL Number

MFCD03423421

PubChem SID

160991046

PubChem CID

17285055

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Properties

Related Proteins

No Data Available

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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

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27739