(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methanamine|(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methanamine|[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine dihydrochloride

General Information

Structure

Molecular Formula

C₁₀H₁₂N₄

Molecular Mass

188.22908

Exact Mass

188.1061964

Charge

InChI

InChI=1S/C10H12N4/c1-8-12-13-10(7-11)14(8)9-5-3-2-4-6-9/h2-6H,7,11H2,1H3

InChIKey

AZFWKUOJYAZVIW-UHFFFAOYSA-N

Canonic Smiles

NCc1nnc(n1c1ccccc1)C

Isomeric Smiles

n1(c(nnc1C)CN)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.784663

LogD (pH = 7.4)

-1.0352314

Log P

-0.3961

Molar Refractivity

66.4637

Polarizability

21.672298

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

(5-methyl-4-phenyl-1,2,4-triazol-3-yl)methanamine

IUPAC name

(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methanamine

Synonyms

[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]amine dihydrochloride

Names and Identifiers

Registration numbers

PubChem CID

52172326

PubChem SID

162107087

Registration numbers

Properties

Product Information

Purity

95+%

Salt Data

2 HCl

Physical Property

Partition Coefficient

1.243

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 CID

• PubChem SID

Properties

• Product Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:116993