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

• ChemBase ID: 283160
• Molecular Formular: C4H9ClN4
• Molecular Mass: 148.59406
• Monoisotopic Mass: 148.05157399
• SMILES: n1nc[nH]c1CCN.Cl
• Canonical SMILES: NCCc1nnc[nH]1.Cl
• InChI: InChI=1S/C4H8N4.ClH/c5-2-1-4-6-3-7-8-4;/h3H,1-2,5H2,(H,6,7,8);1H
• InChIKey: ZUFDPYQPYMTUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441756
• PubChem SID: 180668691
• PubChem CID: 54595645

CALCULATED PROPERTIES

• Acid pKa: 10.868279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6645503
• LogD (pH = 7.4): -3.7795732
• Log P: -1.8773983
• Molar Refractivity: 31.7288 cm^3
• Polarizability: 11.412015 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -1.835

Product Information

• Purity: 95%