5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 472123
• Molecular Formular: C13H15ClFN3
• Molecular Mass: 267.7297032
• Monoisotopic Mass: 267.0938534
• SMILES: n1c(n(nc1C(C)C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1nc(nn1C)C(C)C
• InChI: InChI=1S/C13H15ClFN3/c1-8(2)13-16-12(18(3)17-13)6-9-4-5-10(15)7-11(9)14/h4-5,7-8H,6H2,1-3H3
• InChIKey: IWCHZQRNDWLBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[(2-chloro-4-fluorophenyl)methyl]-3-isopropyl-1-methyl-1,2,4-triazole
• Synonyms: 5-(2-chloro-4-fluorobenzyl)-3-isopropyl-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0958214
• LogD (pH = 7.4): 4.0960636
• Log P: 4.096067
• Molar Refractivity: 82.1451 cm^3
• Polarizability: 26.38847 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: 2.5
• LOG S: -3.29
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3