[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methanamine|[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methanamine|{[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride

General Information

Structure

Molecular Formula

C₉H₉ClN₄

Molecular Mass

208.64756

Exact Mass

208.05157399

Charge

InChI

InChI=1S/C9H9ClN4/c10-7-1-3-8(4-2-7)14-6-12-13-9(14)5-11/h1-4,6H,5,11H2

InChIKey

XKVCEPWIVRHUMV-UHFFFAOYSA-N

Canonic Smiles

NCc1nncn1c1ccc(cc1)Cl

Isomeric Smiles

n1(c(nnc1)CN)c1ccc(cc1)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.5020866

LogD (pH = 7.4)

-0.76073366

Log P

-0.1609

Molar Refractivity

66.8278

Polarizability

21.75168

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 Traditional name

[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methanamine

IUPAC name

[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methanamine

Synonyms

{[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride

Names and Identifiers

Registration numbers

PubChem SID

162107138

PubChem CID

52416425

Registration numbers

Properties

Product Information

Purity

95+%

Salt Data

2 HCl

Physical Property

Partition Coefficient

1.503

Properties

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

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

Properties

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:116988