4,5-diiodo-1H-1,2,3-triazole

• ChemBase ID: 58531
• Molecular Formular: C2HI2N3
• Molecular Mass: 320.85838
• Monoisotopic Mass: 320.82599305
• SMILES: [nH]1nnc(c1I)I
• Canonical SMILES: Ic1[nH]nnc1I
• InChI: InChI=1S/C2HI2N3/c3-1-2(4)6-7-5-1/h(H,5,6,7)
• InChIKey: BIEAMRHKHMPDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diiodo-1H-1,2,3-triazole
• IUPAC Traditional name: 4,5-diiodo-1H-1,2,3-triazole
• Synonyms: 4,5-Diiodo-1H-1,2,3-triazole

Database IDs

• MDL Number: MFCD15146495
• PubChem SID: 162063294
• PubChem CID: 46318349

CALCULATED PROPERTIES

• Acid pKa: 6.1543355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8706975
• LogD (pH = 7.4): 0.7280573
• Log P: 1.9571084
• Molar Refractivity: 42.8344 cm^3
• Polarizability: 17.636112 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false