1-[2-(5-cyanopyridin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

• ChemBase ID: 276650
• Molecular Formular: C19H17ClN6O2
• Molecular Mass: 396.83028
• Monoisotopic Mass: 396.11015149
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(c3ncc(C#N)cc3)CC2)ccc1.Cl
• Canonical SMILES: N#Cc1ccc(nc1)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O.Cl
• InChI: InChI=1S/C19H16N6O2.ClH/c1-12-18(19(26)27)22-23-25(12)16-4-2-3-14-11-24(8-7-15(14)16)17-6-5-13(9-20)10-21-17;/h2-6,10H,7-8,11H2,1H3,(H,26,27);1H
• InChIKey: HEWGCLCDMFYQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-cyanopyridin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[2-(5-cyanopyridin-2-yl)-3,4-dihydro-1H-isoquinolin-5-yl]-5-methyl-1,2,3-triazole-4-carboxylic acid hydrochloride
• Synonyms: 1-[2-(5-cyanopyridin-2-yl)-1,2,3,4-tetrahydroisoquinolin-5-yl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19382258
• PubChem SID: 164332560
• PubChem CID: 54594284

CALCULATED PROPERTIES

• Acid pKa: 3.0071487
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.42958862
• LogD (pH = 7.4): -0.46338457
• Log P: 2.5321167
• Molar Refractivity: 101.0396 cm^3
• Polarizability: 37.027565 Å^3
• Polar Surface Area: 107.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%