4-amino-3-(4-chlorophenyl)-1H-1,2,4$l^{4}-triazole-5-thiol|4-amino-5-(4-chlorophenyl)-2H-1,2,4$l^{4}-triazole-3-thiol|4-Amino-3-(4-chlorophenyl)-5-mercapto-4H-1,2,4-triazole

General Information

Structure

Molecular Formula

C₈H₈ClN₄S

Molecular Mass

227.69392

Exact Mass

227.01581996

Charge

InChI

InChI=1S/C8H8ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H2,11,12,14)

InChIKey

KHVCSHSVBRTJIE-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc(cc1)c1n[nH]c(n1N)S

Isomeric Smiles

n1c(c2ccc(cc2)Cl)n(c([nH]1)S)N

Calculated Properties

JChem

H Acceptors

H Donor

Molar Refractivity

73.2028

Polar Surface Area

69.62

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-amino-3-(4-chlorophenyl)-1H-1,2,4$l^{4}-triazole-5-thiol

IUPAC Traditional name

4-amino-5-(4-chlorophenyl)-2H-1,2,4$l^{4}-triazole-3-thiol

Synonyms

4-Amino-3-(4-chlorophenyl)-5-mercapto-4H-1,2,4-triazole

Names and Identifiers

Registration numbers

PubChem SID

162043887

MDL Number

MFCD00269263

PubChem CID

2735303

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

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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 name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem SID

• MDL Number

• PubChem CID

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:79124