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

• ChemBase ID: 273331
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(S(=O)(=O)C(C)C)CC2)ccc1
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)S(=O)(=O)C(C)C
• InChI: InChI=1S/C16H20N4O4S/c1-10(2)25(23,24)19-8-7-13-12(9-19)5-4-6-14(13)20-11(3)15(16(21)22)17-18-20/h4-6,10H,7-9H2,1-3H3,(H,21,22)
• InChIKey: AJJWRCXLPPKJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982338
• PubChem SID: 164329241
• PubChem CID: 54592807

CALCULATED PROPERTIES

• Acid pKa: 2.8476825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8975353
• LogD (pH = 7.4): -1.7880043
• Log P: 1.7021629
• Molar Refractivity: 93.9501 cm^3
• Polarizability: 36.322712 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%