5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 404639
• Molecular Formular: C16H15FN4O2S
• Molecular Mass: 346.3793032
• Monoisotopic Mass: 346.08997496
• SMILES: n1c(n(nc1c1nc(sc1)C)c1ccc(cc1)F)C1OCCOC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C1COCCO1)c1csc(n1)C
• InChI: InChI=1S/C16H15FN4O2S/c1-10-18-13(9-24-10)15-19-16(14-8-22-6-7-23-14)21(20-15)12-4-2-11(17)3-5-12/h2-5,9,14H,6-8H2,1H3
• InChIKey: SVGFMJGMIMSEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazole
• Synonyms: 5-(1,4-dioxan-2-yl)-1-(4-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8668487
• LogD (pH = 7.4): 2.8668873
• Log P: 2.8668878
• Molar Refractivity: 98.2123 cm^3
• Polarizability: 34.08881 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -4.01
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3