3-iodo-1H-1,2,4-triazole

• ChemBase ID: 57839
• Molecular Formular: C2H2IN3
• Molecular Mass: 194.96185
• Monoisotopic Mass: 194.92934508
• SMILES: n1c(n[nH]c1)I
• Canonical SMILES: Ic1n[nH]cn1
• InChI: InChI=1S/C2H2IN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
• InChIKey: KSCNOSBFEDSBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-1,2,4-triazole; 3-iodo-4H-1,2,4-triazole
• IUPAC Traditional name: 3-iodo-1H-1,2,4-triazole; 3-iodo-4H-1,2,4-triazole
• Synonyms: 3-Iodo-1H-1,2,4-triazole; 3-iodo-4H-1,2,4-triazole

Database IDs

• CAS Number: 7411-20-3
• MDL Number: MFCD00746349
• PubChem SID: 162062602
• PubChem CID: 2772094

CALCULATED PROPERTIES

• Acid pKa: 8.24197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.055128694
• LogD (pH = 7.4): -0.10642786
• Log P: -0.05435129
• Molar Refractivity: 31.4594 cm^3
• Polarizability: 11.977008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.299

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%