3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}phenol

• ChemBase ID: 311151
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: n12c(nnc1c1cc(O)ccc1)c1c(CC2(C)C)cccc1
• Canonical SMILES: Oc1cccc(c1)c1nnc2n1C(C)(C)Cc1c2cccc1
• InChI: InChI=1S/C18H17N3O/c1-18(2)11-13-6-3-4-9-15(13)17-20-19-16(21(17)18)12-7-5-8-14(22)10-12/h3-10,22H,11H2,1-2H3
• InChIKey: OUNBBIYHRZELDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,5-dimethyl-5H,6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}phenol
• IUPAC Traditional name: 3-{5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl}phenol
• Synonyms: 3-(5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)phenol

Database IDs

• CAS Number: 330998-71-5
• MDL Number: MFCD00608468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.600823
• LogD (pH = 7.4): 3.5973241
• Log P: 3.6010156
• Molar Refractivity: 108.6764 cm^3
• Polarizability: 33.911476 Å^3
• Polar Surface Area: 50.94 Å^2