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

• ChemBase ID: 72262
• Molecular Formular: C4H9ClN4
• Molecular Mass: 148.59406
• Monoisotopic Mass: 148.05157399
• SMILES: n1cnn(c1)CCN.Cl
• Canonical SMILES: NCCn1cncn1.Cl
• InChI: InChI=1S/C4H8N4.ClH/c5-1-2-8-4-6-3-7-8;/h3-4H,1-2,5H2;1H
• InChIKey: ITTMYLROCFFGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)ethanamine hydrochloride
• Synonyms: [2-(1H-1,2,4-Triazol-1-yl)-ethyl]amine hydrochloride; 2-(1H-1,2,4-triazol-1-yl)ethan-1-amine hydrochloride

Database IDs

• CAS Number: 51444-26-9
• MDL Number: MFCD08445540; MFCD06656249
• PubChem SID: 162037345
• PubChem CID: 50988733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0826216
• LogD (pH = 7.4): -3.25455
• Log P: -1.0823976
• Molar Refractivity: 42.0853 cm^3
• Polarizability: 11.40102 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -1.358

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%