2-(5-phenyl-1H-1,2,3-triazol-1-yl)ethan-1-amine hydrochloride

• ChemBase ID: 811184
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: Cl.NCCn1nncc1c1ccccc1
• Canonical SMILES: NCCn1nncc1c1ccccc1.Cl
• InChI: InChI=1S/C10H12N4.ClH/c11-6-7-14-10(8-12-13-14)9-4-2-1-3-5-9;/h1-5,8H,6-7,11H2;1H
• InChIKey: ABHIGHCYPAFPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-1H-1,2,3-triazol-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-phenyl-1,2,3-triazol-1-yl)ethanamine hydrochloride
• Synonyms: 2-(5-PHENYL-[1,2,3]TRIAZOL-1-YL)-ETHYLAMINE HCL

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2094693
• LogD (pH = 7.4): -1.3810995
• Log P: 0.7904727
• Molar Refractivity: 66.2819 cm^3
• Polarizability: 22.362417 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%