2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 245492
• Molecular Formular: C11H16Cl2N4
• Molecular Mass: 275.17754
• Monoisotopic Mass: 274.07520189
• SMILES: n1c(nn(c1CCN)C)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCc1nc(nn1C)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H14N4.2ClH/c1-15-10(7-8-12)13-11(14-15)9-5-3-2-4-6-9;;/h2-6H,7-8,12H2,1H3;2*1H
• InChIKey: JJLAZAAKEQGJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• Synonyms: 2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD23144075
• PubChem SID: 164301402
• PubChem CID: 71757724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6383599
• LogD (pH = 7.4): -0.61593246
• Log P: 1.5177861
• Molar Refractivity: 82.0464 cm^3
• Polarizability: 23.428583 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.416

Product Information

• Purity: 95%