4-(9H-fluoren-2-yl)-4H-1,2,4-triazole

• ChemBase ID: 535814
• Molecular Formular: C15H11N3
• Molecular Mass: 233.26794
• Monoisotopic Mass: 233.09529737
• SMILES: n1(c2cc3c(c4c(C3)cccc4)cc2)cnnc1
• Canonical SMILES: c1ccc2c(c1)c1ccc(cc1C2)n1cnnc1
• InChI: InChI=1S/C15H11N3/c1-2-4-14-11(3-1)7-12-8-13(5-6-15(12)14)18-9-16-17-10-18/h1-6,8-10H,7H2
• InChIKey: DQCYJZPWSPTOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(9H-fluoren-2-yl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(9H-fluoren-2-yl)-1,2,4-triazole
• Synonyms: 4-(9H-fluoren-2-yl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.776243
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5415964
• LogD (pH = 7.4): 2.5417304
• Log P: 2.5417323
• Molar Refractivity: 83.038 cm^3
• Polarizability: 28.607122 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -4.22
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1