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

• ChemBase ID: 308173
• Molecular Formular: C4H3BrN6
• Molecular Mass: 215.01082
• Monoisotopic Mass: 213.96025613
• SMILES: c1(n2ncc(c2)Br)nnn[nH]1
• Canonical SMILES: Brc1cnn(c1)c1nnn[nH]1
• InChI: InChI=1S/C4H3BrN6/c5-3-1-6-11(2-3)4-7-9-10-8-4/h1-2H,(H,7,8,9,10)
• InChIKey: XQHUMSAWKKOLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 496918-93-5
• MDL Number: MFCD20502618

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5570195
• LogD (pH = 7.4): -0.5989483
• Log P: 0.7678568
• Molar Refractivity: 43.7764 cm^3
• Polarizability: 15.0322695 Å^3
• Polar Surface Area: 72.28 Å^2