5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol|5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazole-3-thiol|5-(2-Chloropyrid-5-yl)-4-methyl-4H-1 2 4-triazole-3-thiol 95%+

General Information

Structure

Molecular Formula

C₈H₇ClN₄S

Molecular Mass

226.68598

Exact Mass

226.00799492

Charge

InChI

InChI=1S/C8H7ClN4S/c1-13-7(11-12-8(13)14)5-2-3-6(9)10-4-5/h2-4H,1H3,(H,12,14)

InChIKey

JGVQHLYFJWNABJ-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cn1)c1nnc(n1C)S

Isomeric Smiles

n1c(S)n(C)c(n1)c1ccc(nc1)Cl

Calculated Properties

JChem

Acid pKa

7.1435113

H Acceptors

H Donor

LogD (pH = 5.5)

1.5173427

LogD (pH = 7.4)

1.1072644

Log P

1.526777

Molar Refractivity

70.4196

Polarizability

22.419926

Polar Surface Area

43.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-(6-chloropyridin-3-yl)-4-methyl-1,2,4-triazole-3-thiol

IUPAC name

5-(6-chloropyridin-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

Synonyms

5-(2-Chloropyrid-5-yl)-4-methyl-4H-1 2 4-triazole-3-thiol 95%+

Names and Identifiers

Registration numbers

PubChem SID

162038857

PubChem CID

2735817

MDL Number

MFCD00833269

Registration numbers

Properties

Physical Property

Melting Point

206°C

Properties

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

• IUPAC name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

• MDL Number

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:73938