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

• ChemBase ID: 37836
• Molecular Formular: C12H17ClN4
• Molecular Mass: 252.74318
• Monoisotopic Mass: 252.11417424
• SMILES: c1(nc(n[nH]1)Cc1cc(ccc1)C)CCN.Cl
• Canonical SMILES: NCCc1[nH]nc(n1)Cc1cccc(c1)C.Cl
• InChI: InChI=1S/C12H16N4.ClH/c1-9-3-2-4-10(7-9)8-12-14-11(5-6-13)15-16-12;/h2-4,7H,5-6,8,13H2,1H3,(H,14,15,16);1H
• InChIKey: OBEPEOJQNVOZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028351
• PubChem SID: 161001143
• PubChem CID: 46737033

CALCULATED PROPERTIES

• Acid pKa: 11.945555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.213372
• LogD (pH = 7.4): -0.20314701
• Log P: 1.9447839
• Molar Refractivity: 65.8068 cm^3
• Polarizability: 24.50224 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false