1-butyl-3-cyclopropyl-5-(2,3,4-trifluorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 544380
• Molecular Formular: C15H16F3N3
• Molecular Mass: 295.3028496
• Monoisotopic Mass: 295.12963219
• SMILES: c1(nc(nn1CCCC)C1CC1)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CCCCn1nc(nc1c1ccc(c(c1F)F)F)C1CC1
• InChI: InChI=1S/C15H16F3N3/c1-2-3-8-21-15(19-14(20-21)9-4-5-9)10-6-7-11(16)13(18)12(10)17/h6-7,9H,2-5,8H2,1H3
• InChIKey: KMRZGYLKJVNIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.655821
• LogD (pH = 7.4): 4.6558404
• Log P: 4.6558404
• Molar Refractivity: 95.7835 cm^3
• Polarizability: 27.620062 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.36
• LOG S: -4.22
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5