4-(3,4-dichlorophenyl)-1-[1-(furan-2-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 697290
• Molecular Formular: C14H11Cl2N3O
• Molecular Mass: 308.16264
• Monoisotopic Mass: 307.02791735
• SMILES: n1(nnc(c1)c1cc(c(cc1)Cl)Cl)C(c1occc1)C
• Canonical SMILES: Clc1ccc(cc1Cl)c1nnn(c1)C(c1ccco1)C
• InChI: InChI=1S/C14H11Cl2N3O/c1-9(14-3-2-6-20-14)19-8-13(17-18-19)10-4-5-11(15)12(16)7-10/h2-9H,1H3
• InChIKey: IHIGOYPJPCXALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-1-[1-(furan-2-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-1-[1-(furan-2-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-(3,4-dichlorophenyl)-1-[1-(2-furyl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 89.1145 cm^3
• Polarizability: 31.05232 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.462689
• LogD (pH = 7.4): 4.46269
• Log P: 4.46269

供应商提供(Chembridge)

• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -4.58