1-[(4-iodophenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 101279
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: n1cnn(c1)Cc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C9H8IN3/c10-9-3-1-8(2-4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
• InChIKey: HCPXRFMOQIIBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-iodophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(4-iodophenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(4-iodobenzyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 864068-93-9
• MDL Number: MFCD08060477
• PubChem SID: 162087058
• PubChem CID: 7537614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3677814
• LogD (pH = 7.4): 2.368001
• Log P: 2.3680038
• Molar Refractivity: 72.1106 cm^3
• Polarizability: 22.775627 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%