(1,4-diphenyl-1,2,4$l^{5}-triazol-4-ylium-3-yl)sulfanide|1,4-diphenyl-1H-1,2,4-triazol-4-ium-3-thiolate|(1,4-diphenyl-1H-1,2,4$l^{5}-triazol-4-ylium-3-yl)sulfanide

General Information

Structure

Molecular Formula

C₁₄H₁₁N₃S

Molecular Mass

253.32224

Exact Mass

253.06736837

Charge

InChI

InChI=1S/C14H11N3S/c18-14-15-17(13-9-5-2-6-10-13)11-16(14)12-7-3-1-4-8-12/h1-11H

InChIKey

VDBJKWKPEFYYRN-UHFFFAOYSA-N

Canonic Smiles

[S-]c1nn(c[n+]1c1ccccc1)c1ccccc1

Isomeric Smiles

[n+]1(cn(c2ccccc2)nc1[S-])c1ccccc1

Calculated Properties

JChem

Acid pKa

8.70897

H Acceptors

H Donor

LogD (pH = 5.5)

1.2843894

LogD (pH = 7.4)

2.6074753

Log P

1.1488559

Molar Refractivity

82.6541

Polarizability

30.493658

Polar Surface Area

21.7

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1,4-diphenyl-1,2,4$l^{5}-triazol-4-ylium-3-yl)sulfanide

Synonyms

1,4-diphenyl-1H-1,2,4-triazol-4-ium-3-thiolate

IUPAC name

(1,4-diphenyl-1H-1,2,4$l^{5}-triazol-4-ylium-3-yl)sulfanide

Names and Identifiers

Registration numbers

PubChem CID

2780024

PubChem SID

162070414

MDL Number

MFCD00098960

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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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

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:83295