3-(1H-1,2,4-triazol-1-yl)aniline

• ChemBase ID: 92491
• Molecular Formular: C8H8N4
• Molecular Mass: 160.17592
• Monoisotopic Mass: 160.07489628
• SMILES: n1cncn1c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)n1cncn1
• InChI: InChI=1S/C8H8N4/c9-7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H,9H2
• InChIKey: QOHJDIAWBVPZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)aniline
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)aniline
• Synonyms: 3-(1H-1,2,4-triazol-1-yl)aniline; 1-(3-Aminophenyl)-1H-1,2,4-triazole; 3-(1H-1,2,4-Triazol-1-yl)aniline 90%; 3-(1H-1,2,4-Triazol-1-yl)benzenamine; 3-(1H-1,2,4-Triazol-1-yl)aniline; 3-([1,2,4]Triazol-1-yl)phenylamine; 3-(1,2,4-Triazol-1-yl)aniline

Database IDs

• CAS Number: 176032-78-3
• MDL Number: MFCD08271899
• PubChem SID: 162079189
• PubChem CID: 23503656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5201251
• LogD (pH = 7.4): 0.5433149
• Log P: 0.54361874
• Molar Refractivity: 48.2942 cm^3
• Polarizability: 17.659874 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-107°C

Safety Information

• Storage Warning: Highly Flammable/Toxic/Harmful

Product Information

• Purity: 90%

DETAILS

Toronto Research Chemicals - T767450

3-(1,2,4-Triazol-1-yl)aniline is used in the preparation of N-(pyrimidinylaminophenyl) sulfonamides as ZAP-70 inhibitors.

REFERENCES

• Bamborough, P., et al.: Bioorg. Med. Chem. Lett., 17, 4363 (2007)