5-(3-fluorophenyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,4-triazin-3-amine

• ChemBase ID: 700032
• Molecular Formular: C16H16FN5S
• Molecular Mass: 329.3951432
• Monoisotopic Mass: 329.11104476
• SMILES: n1c(scc1CNc1nc(c2cc(F)ccc2)cnn1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H16FN5S/c1-10(2)15-20-13(9-23-15)7-18-16-21-14(8-19-22-16)11-4-3-5-12(17)6-11/h3-6,8-10H,7H2,1-2H3,(H,18,21,22)
• InChIKey: OSXOBKDUSBTHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluorophenyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.912938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2279449
• LogD (pH = 7.4): 3.2286105
• Log P: 3.228632
• Molar Refractivity: 90.6469 cm^3
• Polarizability: 34.06317 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -5.17
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4