CAS 590376-67-3|4-(prop-2-en-1-yl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol|5-isopropyl-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol|4-Allyl-5-isopropyl-4H-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₈H₁₃N₃S

Molecular Mass

183.27392

Exact Mass

183.08301843

Charge

InChI

InChI=1S/C8H13N3S/c1-4-5-11-7(6(2)3)9-10-8(11)12/h4,6H,1,5H2,2-3H3,(H,10,12)

InChIKey

XHQBOBWLBDYQDW-UHFFFAOYSA-N

Canonic Smiles

C=CCn1c(S)nnc1C(C)C

Isomeric Smiles

n1(c(nnc1S)C(C)C)CC=C

Calculated Properties

JChem

Acid pKa

8.029094

H Acceptors

H Donor

LogD (pH = 5.5)

1.9917464

LogD (pH = 7.4)

1.9054615

Log P

1.9932941

Molar Refractivity

54.4136

Polarizability

20.056488

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

4-Allyl-5-isopropyl-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

5-isopropyl-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol

IUPAC name

4-(prop-2-en-1-yl)-5-(propan-2-yl)-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

TSCA Listed

false

MSDS Link

Download link

Storage Warning

IRRITANT

Properties

Related Proteins

No Data Available

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Molecular Spectra

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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

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:27726