5-(1H-pyrazol-1-yl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 309748
• Molecular Formular: C4H4N6
• Molecular Mass: 136.11476
• Monoisotopic Mass: 136.04974416
• SMILES: c1(nn[nH]n1)n1nccc1
• Canonical SMILES: n1[nH]nc(n1)n1cccn1
• InChI: InChI=1S/C4H4N6/c1-2-5-10(3-1)4-6-8-9-7-4/h1-3H,(H,6,7,8,9)
• InChIKey: OVXDRLKZVDANMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-1-yl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(pyrazol-1-yl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(1H-pyrazol-1-yl)-2H-tetrazole

Database IDs

• MDL Number: MFCD08848226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39612886
• LogD (pH = 7.4): 0.31531876
• Log P: 0.39729288
• Molar Refractivity: 36.3168 cm^3
• Polarizability: 11.923554 Å^3
• Polar Surface Area: 72.28 Å^2