4-(1-phenylethyl)-3-(2-phenylethyl)-4H-1,2,4-triazole

• ChemBase ID: 573990
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1(c(nnc1)CCc1ccccc1)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H19N3/c1-15(17-10-6-3-7-11-17)21-14-19-20-18(21)13-12-16-8-4-2-5-9-16/h2-11,14-15H,12-13H2,1H3
• InChIKey: BSEJUZQPUCIECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-phenylethyl)-3-(2-phenylethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(1-phenylethyl)-3-(2-phenylethyl)-1,2,4-triazole
• Synonyms: 4-(1-phenylethyl)-3-(2-phenylethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6601872
• LogD (pH = 7.4): 3.661011
• Log P: 3.6610215
• Molar Refractivity: 86.9207 cm^3
• Polarizability: 32.61162 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -4.39
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5