4-(1H-1,2,4-Triazol-1-yl)butylamine dihydrochloride|4-(1H-1,2,4-triazol-1-yl)butan-1-amine dihydrochloride|1-(4-Aminobut-1-yl)-1H-1,2,4-triazole dihydrochloride|4-(1,2,4-triazol-1-yl)butan-1-amine d...

General Information

Structure

Molecular Formula

C₆H₁₄Cl₂N₄

Molecular Mass

213.10816

Exact Mass

212.05955183

Charge

InChI

InChI=1S/C6H12N4.2ClH/c7-3-1-2-4-10-6-8-5-9-10;;/h5-6H,1-4,7H2;2*1H

InChIKey

SHYRVOLTJNZLFH-UHFFFAOYSA-N

Canonic Smiles

NCCCCn1cncn1.Cl.Cl

Isomeric Smiles

n1(CCCCN)cncn1.Cl.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.5292716

LogD (pH = 7.4)

-3.1081746

Log P

-0.50507516

Molar Refractivity

51.5953

Polarizability

15.070037

Polar Surface Area

56.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

4-(1H-1,2,4-triazol-1-yl)butan-1-amine dihydrochloride

Synonyms

4-(1H-1,2,4-Triazol-1-yl)butylamine dihydrochloride1-(4-Aminobut-1-yl)-1H-1,2,4-triazole dihydrochloride

IUPAC Traditional name

4-(1,2,4-triazol-1-yl)butan-1-amine dihydrochloride

Names and Identifiers

Registration numbers

MDL Number

MFCD07366479

PubChem CID

20266537

PubChem SID

162078116

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 name

• Synonyms

• IUPAC Traditional name

Registration numbers

• MDL Number

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:91417