4-amino-5-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol|4-amino-5-[2-(morpholin-4-yl)ethyl]-1,2,4-triazole-3-thiol|4-Amino-5-(2-morpholin-4-ylethyl)-4H-1,2,4-triazole-3-thiol

General Information

Structure

Molecular Formula

C₈H₁₅N₅OS

Molecular Mass

229.3026

Exact Mass

229.09973113

Charge

InChI

InChI=1S/C8H15N5OS/c9-13-7(10-11-8(13)15)1-2-12-3-5-14-6-4-12/h1-6,9H2,(H,11,15)

InChIKey

HCORWIORQGBVKV-UHFFFAOYSA-N

Canonic Smiles

Nn1c(CCN2CCOCC2)nnc1S

Isomeric Smiles

n1(c(nnc1CCN1CCOCC1)S)N

Calculated Properties

JChem

Acid pKa

7.7726064

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8818451

LogD (pH = 7.4)

-1.4251574

Log P

-1.3669251

Molar Refractivity

64.2505

Polarizability

22.973787

Polar Surface Area

69.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-Amino-5-(2-morpholin-4-ylethyl)-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

4-amino-5-[2-(morpholin-4-yl)ethyl]-1,2,4-triazole-3-thiol

IUPAC name

4-amino-5-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

PubChem CID

44615588

PubChem SID

162103951

Registration numbers

Properties

Safety Information

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

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References

PubChem Literature

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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

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:71899