5-(2-iodophenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 263848
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: c1(nc(n[nH]1)C)c1c(I)cccc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccccc1I
• InChI: InChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,12,13)
• InChIKey: DLXWNPSNQFIVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-iodophenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-iodophenyl)-5-methyl-2H-1,2,4-triazole
• Synonyms: 5-(2-iodophenyl)-3-methyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11215066
• PubChem SID: 164319758
• PubChem CID: 43166774

CALCULATED PROPERTIES

• Acid pKa: 11.311547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0868323
• LogD (pH = 7.4): 3.086855
• Log P: 3.0869076
• Molar Refractivity: 72.008 cm^3
• Polarizability: 23.39333 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.726

Product Information

• Purity: 95%