2-iodo-4-(1H-1,2,4-triazol-1-ylmethyl)aniline

• ChemBase ID: 171668
• Molecular Formular: C9H9IN4
• Molecular Mass: 300.09903
• Monoisotopic Mass: 299.98719431
• SMILES: c1(ccc(c(c1)I)N)Cn1cncn1
• Canonical SMILES: Nc1ccc(cc1I)Cn1cncn1
• InChI: InChI=1S/C9H9IN4/c10-8-3-7(1-2-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
• InChIKey: MZMFYNKMWSQZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-(1H-1,2,4-triazol-1-ylmethyl)aniline
• IUPAC Traditional name: 2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline
• Synonyms: 1-(3-Iodo-4-aminobenzyl)-1H-1,2,4-triazole; 2-Iodo-4-(1H-1,2,4-triazol-1-ylmethyl)-benzenamine; 3-Iodo-4-aminobenzotriazole

Database IDs

• CAS Number: 160194-26-3
• PubChem SID: 164227578
• PubChem CID: 11120110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.536372
• LogD (pH = 7.4): 1.5390437
• Log P: 1.5390779
• Molar Refractivity: 76.811 cm^3
• Polarizability: 23.957544 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - I686700

Rizatriptan intermediate.

REFERENCES

• Russell, M., et al.: J. Med. Chem., 42, 4981 (1999)