1H-pentazole

• ChemBase ID: 128863
• Molecular Formular: HN5
• Molecular Mass: 71.04144
• Monoisotopic Mass: 71.02319506
• SMILES: n1nn[nH]n1
• Canonical SMILES: n1nnn[nH]1
• InChI: InChI=1S/HN5/c1-2-4-5-3-1/h(H,1,2,3,4,5)
• InChIKey: WUHLVXDDBHWHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pentazole
• IUPAC Systematic name: 1H-Pentazole
• IUPAC Traditional name: pentazole
• Synonyms: Pentazole

Database IDs

• CAS Number: 289-19-0
• PubChem SID: 162223166
• PubChem CID: 6451467
• Chemspider ID: 4953932
• Wikipedia Title: Pentazole

CALCULATED PROPERTIES

• Acid pKa: 4.4429846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4229783
• LogD (pH = 7.4): -2.029294
• Log P: -0.43625286
• Molar Refractivity: 17.4082 cm^3
• Polarizability: 4.813636 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true