(5-{[(4-chlorophenyl)amino]methyl}-2H-1,2,4-triazol-3-yl)acetic acid|2-(3-{[(4-chlorophenyl)amino]methyl}-1H-1,2,4-triazol-5-yl)acetic acid|2-(3-(((4-chlorophenyl)amino)methyl)-1H-1,2,4-triazol-5-yl...

General Information

Structure

Molecular Formula

C₁₁H₁₁ClN₄O₂

Molecular Mass

266.68364

Exact Mass

266.05705329

Charge

InChI

InChI=1S/C11H11ClN4O2/c12-7-1-3-8(4-2-7)13-6-10-14-9(15-16-10)5-11(17)18/h1-4,13H,5-6H2,(H,17,18)(H,14,15,16)

InChIKey

VFLADFKBAIZVGV-UHFFFAOYSA-N

Canonic Smiles

OC(=O)Cc1[nH]nc(n1)CNc1ccc(cc1)Cl

Isomeric Smiles

n1c([nH]nc1CNc1ccc(Cl)cc1)CC(=O)O

Calculated Properties

JChem

Acid pKa

3.6138024

H Acceptors

H Donor

LogD (pH = 5.5)

0.009046071

LogD (pH = 7.4)

-1.4554491

Log P

1.7435923

Molar Refractivity

68.8262

Polarizability

24.98535

Polar Surface Area

90.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(5-{[(4-chlorophenyl)amino]methyl}-2H-1,2,4-triazol-3-yl)acetic acid

IUPAC name

2-(3-{[(4-chlorophenyl)amino]methyl}-1H-1,2,4-triazol-5-yl)acetic acid

Synonyms

2-(3-(((4-chlorophenyl)amino)methyl)-1H-1,2,4-triazol-5-yl)acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162217797

PubChem CID

33779289

Registration numbers

Properties

No Data Available

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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

Molecule

ID:123444