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

• ChemBase ID: 273046
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(CN(C(=O)NCC)CC2)ccc1
• Canonical SMILES: CCNC(=O)N1CCc2c(C1)cccc2n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C16H19N5O3/c1-3-17-16(24)20-8-7-12-11(9-20)5-4-6-13(12)21-10(2)14(15(22)23)18-19-21/h4-6H,3,7-9H2,1-2H3,(H,17,24)(H,22,23)
• InChIKey: HRVXUFLLBAQJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381855
• PubChem SID: 164328956
• PubChem CID: 54592731

CALCULATED PROPERTIES

• Acid pKa: 2.8476973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2233971
• LogD (pH = 7.4): -2.1138659
• Log P: 1.3763012
• Molar Refractivity: 89.2561 cm^3
• Polarizability: 33.333897 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.717

Product Information

• Purity: 95%