5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 82538
• Molecular Formular: C5H4Cl2N6
• Molecular Mass: 219.03146
• Monoisotopic Mass: 217.98744952
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1n[nH]nn1
• Canonical SMILES: Clc1ncn(c1Cl)Cc1n[nH]nn1
• InChI: InChI=1S/C5H4Cl2N6/c6-4-5(7)13(2-8-4)1-3-9-11-12-10-3/h2H,1H2,(H,9,10,11,12)
• InChIKey: NEVVAVYJKDZRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[(4,5-dichloroimidazol-1-yl)methyl]-2H-1,2,3,4-tetrazole
• Synonyms: 4,5-Dichloro-1-[(2H-tetrazol-5-yl)methyl]-1H-imidazole; 5-[(4,5-Dichloro-1H-imidazol-1-yl)methyl]-2H-tetrazole

Database IDs

• MDL Number: MFCD02089761
• PubChem SID: 162069657
• PubChem CID: 2778714

CALCULATED PROPERTIES

• Acid pKa: 7.3392444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89954185
• LogD (pH = 7.4): 0.5884167
• Log P: 0.90707445
• Molar Refractivity: 50.6559 cm^3
• Polarizability: 17.728159 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant