1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole

• ChemBase ID: 709595
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: n1(c(ncn1)COCCOC)c1cc2c(cc1)CCC2
• Canonical SMILES: COCCOCc1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H19N3O2/c1-19-7-8-20-10-15-16-11-17-18(15)14-6-5-12-3-2-4-13(12)9-14/h5-6,9,11H,2-4,7-8,10H2,1H3
• InChIKey: HKRZFQXNZPPGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-5-[(2-methoxyethoxy)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2821882
• LogD (pH = 7.4): 2.2821977
• Log P: 2.282198
• Molar Refractivity: 78.4126 cm^3
• Polarizability: 29.904926 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.32
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6