(S)-(2-chlorophenyl)[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanamine

• ChemBase ID: 756256
• Molecular Formular: C16H14ClFN4
• Molecular Mass: 316.7605632
• Monoisotopic Mass: 316.08910237
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)[C@H](c1c(Cl)cccc1)N
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1[C@H](c1ccccc1Cl)N)C
• InChI: InChI=1S/C16H14ClFN4/c1-10-20-16(15(19)13-4-2-3-5-14(13)17)22(21-10)12-8-6-11(18)7-9-12/h2-9,15H,19H2,1H3/t15-/m0/s1
• InChIKey: KNGKIRRXIJDRLE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (S)-(2-chlorophenyl)[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanamine
• IUPAC Traditional name: (S)-(2-chlorophenyl)[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
• Synonyms: (S)-1-(2-chlorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9912505
• LogD (pH = 7.4): 3.5090508
• Log P: 3.7469537
• Molar Refractivity: 85.3977 cm^3
• Polarizability: 32.76258 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -3.65
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3