5-methyl-1-(2-{1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 505819
• Molecular Formular: C13H12F3N7O
• Molecular Mass: 339.2758896
• Monoisotopic Mass: 339.1055427
• SMILES: n1nn(c(n1)C)CCc1n(ncn1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cc1nnnn1CCc1ncnn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H12F3N7O/c1-9-19-20-21-22(9)7-6-12-17-8-18-23(12)10-2-4-11(5-3-10)24-13(14,15)16/h2-5,8H,6-7H2,1H3
• InChIKey: ULKOARYTVAQDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3405976
• LogD (pH = 7.4): 2.340836
• Log P: 2.3408391
• Molar Refractivity: 87.2204 cm^3
• Polarizability: 28.47494 Å^3
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.76
• LOG S: -3.18
• Polar Surface Area: 83.54 Å^2
• Rotatable Bonds: 6