4-(2,4-difluorophenyl)-3-(2-methylpropyl)-4H-1,2,4-triazole

• ChemBase ID: 614172
• Molecular Formular: C12H13F2N3
• Molecular Mass: 237.2485264
• Monoisotopic Mass: 237.10775387
• SMILES: n1(c(nnc1)CC(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(Cc1nncn1c1ccc(cc1F)F)C
• InChI: InChI=1S/C12H13F2N3/c1-8(2)5-12-16-15-7-17(12)11-4-3-9(13)6-10(11)14/h3-4,6-8H,5H2,1-2H3
• InChIKey: YCHPCBUMGPUXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-difluorophenyl)-3-(2-methylpropyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2,4-difluorophenyl)-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 4-(2,4-difluorophenyl)-3-isobutyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6161141
• LogD (pH = 7.4): 2.6165454
• Log P: 2.616551
• Molar Refractivity: 72.8726 cm^3
• Polarizability: 23.184935 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.13
• LOG S: -3.6
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3