4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 392222
• Molecular Formular: C13H11ClN6O2S
• Molecular Mass: 350.78344
• Monoisotopic Mass: 350.0352723
• SMILES: c1(nnn(c1)CCSc1ncn[nH]1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C13H11ClN6O2S/c14-9-4-12-11(21-7-22-12)3-8(9)10-5-20(19-17-10)1-2-23-13-15-6-16-18-13/h3-6H,1-2,7H2,(H,15,16,18)
• InChIKey: QNXRWPVDTWEUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-1,2,3-triazole
• Synonyms: 4-(6-chloro-1,3-benzodioxol-5-yl)-1-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4053903
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.747502
• LogD (pH = 7.4): 2.4647696
• Log P: 2.7527509
• Molar Refractivity: 98.0402 cm^3
• Polarizability: 33.824547 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -3.67
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 5