3-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine

• ChemBase ID: 499489
• Molecular Formular: C14H16ClFN4O
• Molecular Mass: 310.7544432
• Monoisotopic Mass: 310.09966705
• SMILES: n1(c(ncn1)CC1NCCOC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1CC1NCCOC1)Cl
• InChI: InChI=1S/C14H16ClFN4O/c15-12-2-1-3-13(16)11(12)7-20-14(18-9-19-20)6-10-8-21-5-4-17-10/h1-3,9-10,17H,4-8H2
• InChIKey: WXQRNVINAMHTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)morpholine
• IUPAC Traditional name: 3-({2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)morpholine
• Synonyms: 3-{[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3965311
• LogD (pH = 7.4): 1.3207256
• Log P: 1.8956006
• Molar Refractivity: 89.7884 cm^3
• Polarizability: 29.848936 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.27
• LOG S: -0.69
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4