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

• ChemBase ID: 283161
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: n1c(n[nH]c1C)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1n[nH]c(n1)C
• InChI: InChI=1S/C9H8IN3/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3,(H,11,12,13)
• InChIKey: WTVAFLGPWTUWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106658
• PubChem SID: 180668692
• PubChem CID: 43166817

CALCULATED PROPERTIES

• Acid pKa: 12.148689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0867138
• LogD (pH = 7.4): 3.0868976
• Log P: 3.0869076
• Molar Refractivity: 72.1338 cm^3
• Polarizability: 23.39291 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%