1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 715433
• Molecular Formular: C14H14Cl2N6O
• Molecular Mass: 353.20656
• Monoisotopic Mass: 352.06061446
• SMILES: n1(c(nc(n1)CCOC)Cn1cnnc1)c1cc(ccc1Cl)Cl
• Canonical SMILES: COCCc1nn(c(n1)Cn1cnnc1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C14H14Cl2N6O/c1-23-5-4-13-19-14(7-21-8-17-18-9-21)22(20-13)12-6-10(15)2-3-11(12)16/h2-3,6,8-9H,4-5,7H2,1H3
• InChIKey: WWEXHFRKLYAIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-5-(1,2,4-triazol-4-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(2,5-dichlorophenyl)-3-(2-methoxyethyl)-5-(4H-1,2,4-triazol-4-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.756497
• LogD (pH = 7.4): 1.756796
• Log P: 1.7567998
• Molar Refractivity: 90.9879 cm^3
• Polarizability: 33.79081 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.02
• LOG S: -3.5
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5