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

• ChemBase ID: 829663
• Molecular Formular: C13H12F3N7
• Molecular Mass: 323.2764896
• Monoisotopic Mass: 323.11062808
• SMILES: n1c(nn(c1CCn1nnnc1)CC(F)(F)F)c1ccccc1
• Canonical SMILES: FC(Cn1nc(nc1CCn1cnnn1)c1ccccc1)(F)F
• InChI: InChI=1S/C13H12F3N7/c14-13(15,16)8-23-11(6-7-22-9-17-20-21-22)18-12(19-23)10-4-2-1-3-5-10/h1-5,9H,6-8H2
• InChIKey: ZCMFMGOCCVZWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.372349
• LogD (pH = 7.4): 2.3724039
• Log P: 2.3724046
• Molar Refractivity: 111.1123 cm^3
• Polarizability: 27.717224 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -3.81
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 6