2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 37844
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: c1(nc(n[nH]1)c1ccc(cc1)C)CCN.Cl
• Canonical SMILES: NCCc1[nH]nc(n1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-8-2-4-9(5-3-8)11-13-10(6-7-12)14-15-11;/h2-5H,6-7,12H2,1H3,(H,13,14,15);1H
• InChIKey: DRPQHNANBCPEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[5-(4-methylphenyl)-2H-1,2,4-triazol-3-yl]ethanamine hydrochloride
• Synonyms: {2-[3-(4-Methylphenyl)-1H-1,2,4-triazol-5-yl]-ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD12028359
• PubChem SID: 161001151
• PubChem CID: 46737040

CALCULATED PROPERTIES

• Acid pKa: 11.998585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.175273
• LogD (pH = 7.4): -0.16015242
• Log P: 1.9820062
• Molar Refractivity: 71.8716 cm^3
• Polarizability: 23.430532 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false