3-({5-[1-(1,3-dihydro-2-benzofuran-5-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 480971
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(c3cc4c(cc3)COC4)ccn2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1c1ccc2c(c1)COC2
• InChI: InChI=1S/C18H15N5O2S/c1-22-11-20-21-18(22)26-16-5-4-15(25-16)17-19-6-7-23(17)14-3-2-12-9-24-10-13(12)8-14/h2-8,11H,9-10H2,1H3
• InChIKey: LLHJTMSURKAGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[1-(1,3-dihydro-2-benzofuran-5-yl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-({5-[1-(1,3-dihydro-2-benzofuran-5-yl)imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-1,2,4-triazole
• Synonyms: 3-({5-[1-(1,3-dihydro-2-benzofuran-5-yl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5120735
• LogD (pH = 7.4): 2.5548964
• Log P: 2.5554762
• Molar Refractivity: 121.099 cm^3
• Polarizability: 38.5571 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.18
• LOG S: -4.58
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4