4-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 66297
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: Nc1ccc(cc1)n1ncnc1
• Canonical SMILES: Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,9H2
• InChIKey: BLNPEJXSNSBBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 4-(1,2,4-triazol-1-yl)aniline
• Synonyms: 4-(1H-1,2,4-triazol-1-yl)aniline; 4-[1,2,4]Triazol-1-ylaniline; 1-(4-Aminophenyl)-1,2,4-triazole 95%; 4-[1,2,4]Triazol-1-yl-phenylamine; 4-(1H-1,2,4-Triazol-1-yl)benzenamine; 1-(p-Aminophenyl)-1H-1,2,4-triazole; 1-(4-Aminophenyl)-1,2,4-triazole; 1-p-Aminophenyl-1,2,4-triazole; 4-(1H-1,2,4-Triazol-1-yl)aniline; 4-([1,2,4]Triazol-1-yl)aniline; [4-(1H-[1,2,4]Triazol-1-yl)phenyl]amine; [4-([1,2,4]Triazol-1-yl)phenyl]amine; 4-(1,2,4-Triazol-1-yl)aniline

Database IDs

• CAS Number: 6523-49-5
• MDL Number: MFCD00171470
• PubChem SID: 162032035
• PubChem CID: 735826

CALCULATED PROPERTIES

• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48856944
• LogD (pH = 7.4): 0.54288
• Log P: 0.54361874
• Molar Refractivity: 48.2942 cm^3
• Polarizability: 17.65463 Å^3

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 0.841

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - T767455

4-(1,2,4-Triazol-1-yl)aniline is used in the preparation of pyrimidine compounds that inhibit anaplastic lymphoma kinase and are useful in the treatment of cancers.

REFERENCES

• Gunby., et al.: J. Med. Chem., 49, 5759 (2006)