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

• ChemBase ID: 493014
• Molecular Formular: C16H12FN5OS
• Molecular Mass: 341.3627832
• Monoisotopic Mass: 341.07465925
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(c3ccc(cc3)F)ccn2)cc1
• Canonical SMILES: Fc1ccc(cc1)n1ccnc1c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H12FN5OS/c1-21-10-19-20-16(21)24-14-7-6-13(23-14)15-18-8-9-22(15)12-4-2-11(17)3-5-12/h2-10H,1H3
• InChIKey: PQTPOPMJNZRXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.027766
• LogD (pH = 7.4): 3.0705943
• Log P: 3.071174
• Molar Refractivity: 111.1937 cm^3
• Polarizability: 34.59079 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.04
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4