ethyl[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amine hydrochloride

• ChemBase ID: 247486
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: n1(nc(cn1)CNCC)c1ccccc1.Cl
• Canonical SMILES: CCNCc1cnn(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-2-12-8-10-9-13-15(14-10)11-6-4-3-5-7-11;/h3-7,9,12H,2,8H2,1H3;1H
• InChIKey: OOAPNLRIFQKEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amine hydrochloride
• IUPAC Traditional name: ethyl[(2-phenyl-1,2,3-triazol-4-yl)methyl]amine hydrochloride
• Synonyms: ethyl[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]amine hydrochloride

Database IDs

• PubChem SID: 164303396
• PubChem CID: 71758233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2135494
• LogD (pH = 7.4): 0.55329853
• Log P: 1.2213
• Molar Refractivity: 71.142 cm^3
• Polarizability: 23.575521 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.136

Product Information

• Purity: 95%