5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase ID: 636092
• Molecular Formular: C10H11ClN4O2
• Molecular Mass: 254.67294
• Monoisotopic Mass: 254.05705329
• SMILES: c1(c2c(cc(cc2OC)Cl)OC)n(nnn1)C
• Canonical SMILES: COc1cc(Cl)cc(c1c1nnnn1C)OC
• InChI: InChI=1S/C10H11ClN4O2/c1-15-10(12-13-14-15)9-7(16-2)4-6(11)5-8(9)17-3/h4-5H,1-3H3
• InChIKey: TWBMAPYCKXTJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-chloro-2,6-dimethoxyphenyl)-1-methyl-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6661841
• LogD (pH = 7.4): 1.6661841
• Log P: 1.6661841
• Molar Refractivity: 86.3674 cm^3
• Polarizability: 24.419554 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -2.74
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3