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

• ChemBase ID: 237102
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: c1(nnn(c1)c1ccccc1)C(N)(C)C.Cl
• Canonical SMILES: CC(c1nnn(c1)c1ccccc1)(N)C.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-11(2,12)10-8-15(14-13-10)9-6-4-3-5-7-9;/h3-8H,12H2,1-2H3;1H
• InChIKey: SUSRGULETWZIKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369889
• PubChem SID: 164293012
• PubChem CID: 71755859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9197948
• LogD (pH = 7.4): 0.57617
• Log P: 1.886959
• Molar Refractivity: 59.9351 cm^3
• Polarizability: 23.589106 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Product Information

• Purity: 95%