5-iodo-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 144158
• Molecular Formular: C2H3IN4
• Molecular Mass: 209.97649
• Monoisotopic Mass: 209.94024412
• SMILES: Cn1c(nnn1)I
• Canonical SMILES: Cn1nnnc1I
• InChI: InChI=1S/C2H3IN4/c1-7-2(3)4-5-6-7/h1H3
• InChIKey: HOTGKPZHBAAUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-iodo-1-methyl-1,2,3,4-tetrazole
• Synonyms: 5-Iodo-1-methyl-1H-tetrazole; 5-iodo-1-methyl-1H-tetrazole

Database IDs

• CAS Number: 33452-18-5
• MDL Number: MFCD12827507
• PubChem SID: 162238375
• PubChem CID: 14226291

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40403628
• LogD (pH = 7.4): 0.40403628
• Log P: 0.40403628
• Molar Refractivity: 45.765 cm^3
• Polarizability: 12.959387 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C2H3IN4

DETAILS

Sigma Aldrich - CBR00176

Other Notes
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Legal Information
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