1-benzyl-3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase ID: 676376
• Molecular Formular: C15H16F3N3
• Molecular Mass: 295.3028496
• Monoisotopic Mass: 295.12963219
• SMILES: n1c(nn(c1CCC(F)(F)F)Cc1ccccc1)C1CC1
• Canonical SMILES: FC(CCc1nc(nn1Cc1ccccc1)C1CC1)(F)F
• InChI: InChI=1S/C15H16F3N3/c16-15(17,18)9-8-13-19-14(12-6-7-12)20-21(13)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
• InChIKey: QUQGXIBEIMLBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• Synonyms: 1-benzyl-3-cyclopropyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9992115
• LogD (pH = 7.4): 3.9995666
• Log P: 3.999571
• Molar Refractivity: 85.2236 cm^3
• Polarizability: 27.020046 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.58
• LOG S: -3.56
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6