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

• ChemBase ID: 536574
• Molecular Formular: C14H14Cl2N6O
• Molecular Mass: 353.20656
• Monoisotopic Mass: 352.06061446
• SMILES: c1(n(nc(n1)CCOC)c1c(cc(cc1)Cl)Cl)Cn1nccn1
• Canonical SMILES: COCCc1nn(c(n1)Cn1nccn1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H14Cl2N6O/c1-23-7-4-13-19-14(9-21-17-5-6-18-21)22(20-13)12-3-2-10(15)8-11(12)16/h2-3,5-6,8H,4,7,9H2,1H3
• InChIKey: KTQWEXDKSBSDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-5-(2H-1,2,3-triazol-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-5-(1,2,3-triazol-2-ylmethyl)-1,2,4-triazole
• Synonyms: 2-{[1-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6444867
• LogD (pH = 7.4): 2.6445107
• Log P: 2.644511
• Molar Refractivity: 100.7522 cm^3
• Polarizability: 33.771015 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.72
• LOG S: -4.1
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 6