{5-fluoro-7-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 399971
• Molecular Formular: C12H13FN4OS
• Molecular Mass: 280.3212232
• Monoisotopic Mass: 280.07941028
• SMILES: n1c(c2c3c(cc(c2)F)CC(O3)CN)[nH]nc1SC
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1[nH]nc(n1)SC
• InChI: InChI=1S/C12H13FN4OS/c1-19-12-15-11(16-17-12)9-4-7(13)2-6-3-8(5-14)18-10(6)9/h2,4,8H,3,5,14H2,1H3,(H,15,16,17)
• InChIKey: QJTRWRHEMZIKLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-fluoro-7-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {5-fluoro-7-[5-(methylsulfanyl)-2H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({5-fluoro-7-[3-(methylthio)-1H-1,2,4-triazol-5-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.160768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73338914
• LogD (pH = 7.4): 0.39504686
• Log P: 1.0442767
• Molar Refractivity: 84.3352 cm^3
• Polarizability: 28.053963 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -1.73
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3