ethyl 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetate

• ChemBase ID: 82541
• Molecular Formular: C9H10Cl2N6O2
• Molecular Mass: 305.1207
• Monoisotopic Mass: 304.02422895
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)OCC)nn1
• Canonical SMILES: CCOC(=O)Cn1nnc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H10Cl2N6O2/c1-2-19-7(18)4-17-14-6(13-15-17)3-16-5-12-8(10)9(16)11/h5H,2-4H2,1H3
• InChIKey: GFQBUXJLDRWXKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetate
• Synonyms: ethyl 2-{5-[(4,5-dichloro-1H-1-imidazolyl)methyl]-2H-1,2,3,4-tetraazol-2-yl}acetate

Database IDs

• MDL Number: MFCD01312730
• PubChem SID: 162069660
• PubChem CID: 2778717

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1010246
• LogD (pH = 7.4): 1.1024901
• Log P: 1.1025088
• Molar Refractivity: 81.4742 cm^3
• Polarizability: 25.896296 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true