5-ethenyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 121787
• Molecular Formular: C3H4N4
• Molecular Mass: 96.09066
• Monoisotopic Mass: 96.04359615
• SMILES: n1n[nH]c(n1)C=C
• Canonical SMILES: C=Cc1nnn[nH]1
• InChI: InChI=1S/C3H4N4/c1-2-3-4-6-7-5-3/h2H,1H2,(H,4,5,6,7)
• InChIKey: VTQMJCSAHXYXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-ethenyl-1H-1,2,3,4-tetrazole
• Synonyms: 5-vinyl-1H-tetrazole

Database IDs

• PubChem SID: 162216140
• PubChem CID: 207166

CALCULATED PROPERTIES

• Acid pKa: 4.487453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7642365
• LogD (pH = 7.4): -1.399981
• Log P: 0.19109337
• Molar Refractivity: 27.407 cm^3
• Polarizability: 8.954617 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true