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

• ChemBase ID: 811138
• Molecular Formular: C10H14Cl2N4
• Molecular Mass: 261.15096
• Monoisotopic Mass: 260.05955183
• SMILES: Cl.Cl.NCCc1[nH]nc(n1)c1ccccc1
• Canonical SMILES: NCCc1[nH]nc(n1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C10H12N4.2ClH/c11-7-6-9-12-10(14-13-9)8-4-2-1-3-5-8;;/h1-5H,6-7,11H2,(H,12,13,14);2*1H
• InChIKey: MUQVGLQUTFWWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanamine dihydrochloride
• Synonyms: 2-(5-PHENYL-2H-[1,2,4]TRIAZOL-3-YL)-ETHYLAMINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 61012-39-3

CALCULATED PROPERTIES

• Acid pKa: 10.37036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6748537
• LogD (pH = 7.4): -0.65871984
• Log P: 1.172577
• Molar Refractivity: 66.8304 cm^3
• Polarizability: 21.66577 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%