CAS 53065-47-7|4-isopropyl-5-sulfanyl-1,2,4-triazol-3-ol|4-(Prop-2-yl)-5-sulphanyl-4H-1,2,4-triazol-3-ol|5-Hydroxy-4-isopropyl-4H-1,2,4-triazole-3-thiol|4-Isopropyl-5-mercapto-4H-1,2,4-triazol-3-ol|...

General Information

Structure

Molecular Formula

C₅H₉N₃OS

Molecular Mass

159.20946

Exact Mass

159.04663292

Charge

InChI

InChI=1S/C5H9N3OS/c1-3(2)8-4(9)6-7-5(8)10/h3H,1-2H3,(H,6,9)(H,7,10)

InChIKey

PHDLLTVRFGQCDQ-UHFFFAOYSA-N

Canonic Smiles

CC(n1c(O)nnc1S)C

Isomeric Smiles

n1c(n(C(C)C)c(n1)O)S

Calculated Properties

JChem

Acid pKa

7.528315

H Acceptors

H Donor

LogD (pH = 5.5)

1.0456125

LogD (pH = 7.4)

0.8192703

Log P

1.049525

Molar Refractivity

42.2304

Polarizability

15.439788

Polar Surface Area

50.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

4-isopropyl-5-sulfanyl-1,2,4-triazol-3-ol

Synonyms

4-(Prop-2-yl)-5-sulphanyl-4H-1,2,4-triazol-3-ol5-Hydroxy-4-isopropyl-4H-1,2,4-triazole-3-thiol4-Isopropyl-5-mercapto-4H-1,2,4-triazol-3-ol

IUPAC name

4-(propan-2-yl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

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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

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• Synonyms

• IUPAC name

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:86456