5-(1-benzofuran-2-yl)-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 343805
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: n1c(c2oc3c(c2)cccc3)[nH]nc1C1CC1
• Canonical SMILES: c1ccc2c(c1)oc(c2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C13H11N3O/c1-2-4-10-9(3-1)7-11(17-10)13-14-12(15-16-13)8-5-6-8/h1-4,7-8H,5-6H2,(H,14,15,16)
• InChIKey: VNRHGCPZNYQXOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-5-cyclopropyl-2H-1,2,4-triazole
• Synonyms: 5-(1-benzofuran-2-yl)-3-cyclopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.011839
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0657012
• LogD (pH = 7.4): 2.9750059
• Log P: 3.0670028
• Molar Refractivity: 74.7633 cm^3
• Polarizability: 25.64582 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -2.35
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2