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

• ChemBase ID: 24558
• Molecular Formular: C5H11ClN4
• Molecular Mass: 162.62064
• Monoisotopic Mass: 162.06722405
• SMILES: n1c([nH]nc1C)CCN.Cl
• Canonical SMILES: Cc1nc([nH]n1)CCN.Cl
• InChI: InChI=1S/C5H10N4.ClH/c1-4-7-5(2-3-6)9-8-4;/h2-3,6H2,1H3,(H,7,8,9);1H
• InChIKey: MAGNRAASPCGGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12922721
• PubChem SID: 160987865
• PubChem CID: 50988180

CALCULATED PROPERTIES

• Acid pKa: 12.231562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4886582
• LogD (pH = 7.4): -2.3154163
• Log P: -0.36114034
• Molar Refractivity: 36.0437 cm^3
• Polarizability: 13.157905 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.951

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%