5-(1,2-dibromoethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 120444
• Molecular Formular: C3H4Br2N4
• Molecular Mass: 255.89866
• Monoisotopic Mass: 253.88027015
• SMILES: c1(nnn[nH]1)C(Br)CBr
• Canonical SMILES: BrCC(c1nnn[nH]1)Br
• InChI: InChI=1S/C3H4Br2N4/c4-1-2(5)3-6-8-9-7-3/h2H,1H2,(H,6,7,8,9)
• InChIKey: YLZOVSLMWXRCQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214797
• PubChem CID: 2771891

CALCULATED PROPERTIES

• Acid pKa: 4.1132474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06439664
• LogD (pH = 7.4): -0.46600425
• Log P: 1.1368809
• Molar Refractivity: 42.5681 cm^3
• Polarizability: 15.308084 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true