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

• ChemBase ID: 681132
• Molecular Formular: C13H11Cl2N5
• Molecular Mass: 308.16594
• Monoisotopic Mass: 307.03915074
• SMILES: c1(nnn(c1)CCn1cncc1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1Cl)c1nnn(c1)CCn1cncc1
• InChI: InChI=1S/C13H11Cl2N5/c14-11-3-1-2-10(13(11)15)12-8-20(18-17-12)7-6-19-5-4-16-9-19/h1-5,8-9H,6-7H2
• InChIKey: YKYGCBSQIBEZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6369233
• LogD (pH = 7.4): 3.101301
• Log P: 3.168322
• Molar Refractivity: 89.6327 cm^3
• Polarizability: 30.938698 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4