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

• ChemBase ID: 120446
• Molecular Formular: C4H6Br2N4
• Molecular Mass: 269.92524
• Monoisotopic Mass: 267.89592021
• SMILES: c1(nn(nn1)C)C(Br)CBr
• Canonical SMILES: BrCC(c1nnn(n1)C)Br
• InChI: InChI=1S/C4H6Br2N4/c1-10-8-4(7-9-10)3(6)2-5/h3H,2H2,1H3
• InChIKey: HRNHJZASWUKFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214799
• PubChem CID: 2771892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9761156
• LogD (pH = 7.4): 1.9761156
• Log P: 1.9761156
• Molar Refractivity: 57.6583 cm^3
• Polarizability: 16.968441 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true