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

• ChemBase ID: 483673
• Molecular Formular: C12H10F3N7
• Molecular Mass: 309.2499096
• Monoisotopic Mass: 309.09497802
• SMILES: n1(c(ncn1)CCn1nnnc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1ncnc1CCn1cnnn1)(F)F
• InChI: InChI=1S/C12H10F3N7/c13-12(14,15)9-2-1-3-10(6-9)22-11(16-7-18-22)4-5-21-8-17-19-20-21/h1-3,6-8H,4-5H2
• InChIKey: OLOTUXPICQDRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6642702
• LogD (pH = 7.4): 1.6645083
• Log P: 1.6645113
• Molar Refractivity: 85.6831 cm^3
• Polarizability: 25.966692 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -2.86
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5