4-(2,3-dichlorophenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole

• ChemBase ID: 498746
• Molecular Formular: C13H12Cl2N6
• Molecular Mass: 323.18058
• Monoisotopic Mass: 322.05004977
• SMILES: c1(nnn(c1)CCCn1ncnc1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1Cl)c1nnn(c1)CCCn1cncn1
• InChI: InChI=1S/C13H12Cl2N6/c14-11-4-1-3-10(13(11)15)12-7-20(19-18-12)5-2-6-21-9-16-8-17-21/h1,3-4,7-9H,2,5-6H2
• InChIKey: HEZKVCGUOHYRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8641703
• LogD (pH = 7.4): 2.864413
• Log P: 2.8644161
• Molar Refractivity: 104.7241 cm^3
• Polarizability: 31.912569 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.04
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5