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

• ChemBase ID: 92572
• Molecular Formular: C9H8IN3
• Molecular Mass: 285.08439
• Monoisotopic Mass: 284.97629527
• SMILES: n1cncn1Cc1cc(ccc1)I
• Canonical SMILES: Ic1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C9H8IN3/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5H2
• InChIKey: RFHFJBONYNRFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-iodophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(3-iodophenyl)methyl]-1,2,4-triazole
• Synonyms: 1-(3-iodobenzyl)-1H-1,2,4-triazole; 3-(1H-1,2,4-Triazol-1-ylmethyl)iodobenzene; 1-(3-Iodobenzyl)-1H-1,2,4-triazole 95%

Database IDs

• CAS Number: 615534-73-1
• MDL Number: MFCD08271930
• PubChem SID: 162079270
• PubChem CID: 18525776

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: 22.775764 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-55.5°C

Safety Information

• Storage Warning: Irritant/Flammable

Product Information

• Purity: 95%