5-{1-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 621513
• Molecular Formular: C12H10ClN7O2
• Molecular Mass: 319.7065
• Monoisotopic Mass: 319.05845028
• SMILES: n1(nnc(c1)c1c(cc2c(c1)OCO2)Cl)C(c1nnn[nH]1)C
• Canonical SMILES: Clc1cc2OCOc2cc1c1nnn(c1)C(c1nnn[nH]1)C
• InChI: InChI=1S/C12H10ClN7O2/c1-6(12-15-17-18-16-12)20-4-9(14-19-20)7-2-10-11(3-8(7)13)22-5-21-10/h2-4,6H,5H2,1H3,(H,15,16,17,18)
• InChIKey: IJUTVXSIBYZWIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{1-[4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{1-[4-(6-chloro-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3893375
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.87876505
• LogD (pH = 7.4): 0.30760592
• Log P: 1.9027776
• Molar Refractivity: 89.3484 cm^3
• Polarizability: 29.9336 Å^3
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.2
• LOG S: -2.56
• Polar Surface Area: 103.63 Å^2
• Rotatable Bonds: 3