2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 259051
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: n1(nc(cn1)CCN)c1ccccc1.Cl
• Canonical SMILES: NCCc1cnn(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H12N4.ClH/c11-7-6-9-8-12-14(13-9)10-4-2-1-3-5-10;/h1-5,8H,6-7,11H2;1H
• InChIKey: NIEGBNNNGPPELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-phenyl-1,2,3-triazol-4-yl)ethanamine hydrochloride
• Synonyms: 2-(2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11857925
• PubChem SID: 164314961
• PubChem CID: 43810826

CALCULATED PROPERTIES

• Polarizability: 21.6505 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6719708
• LogD (pH = 7.4): -1.3716674
• Log P: 0.6518
• Molar Refractivity: 66.3182 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%