1-(2-methanesulfonyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 273045
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(S(=O)(=O)C)CC2)ccc1
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1CCN(C2)S(=O)(=O)C
• InChI: InChI=1S/C14H16N4O4S/c1-9-13(14(19)20)15-16-18(9)12-5-3-4-10-8-17(23(2,21)22)7-6-11(10)12/h3-5H,6-8H2,1-2H3,(H,19,20)
• InChIKey: OUROTHUIYNHBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838671
• PubChem SID: 164328955
• PubChem CID: 54592730

CALCULATED PROPERTIES

• Acid pKa: 2.8476825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9752967
• LogD (pH = 7.4): -2.8657656
• Log P: 0.62440145
• Molar Refractivity: 84.5351 cm^3
• Polarizability: 32.664845 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.788

Product Information

• Purity: 95%