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

• ChemBase ID: 238538
• Molecular Formular: C10H13ClN4
• Molecular Mass: 224.69002
• Monoisotopic Mass: 224.08287412
• SMILES: n1nc(cn1c1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(c1nnn(c1)c1ccccc1)N.Cl
• InChI: InChI=1S/C10H12N4.ClH/c1-8(11)10-7-14(13-12-10)9-5-3-2-4-6-9;/h2-8H,11H2,1H3;1H
• InChIKey: MOWDGWFFMXIISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375404
• PubChem SID: 164294448
• PubChem CID: 71756186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2362195
• LogD (pH = 7.4): 0.3693075
• Log P: 1.454193
• Molar Refractivity: 55.2218 cm^3
• Polarizability: 21.743843 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%