2-(3-amino-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 274188
• Molecular Formular: C4H8N4O
• Molecular Mass: 128.13252
• Monoisotopic Mass: 128.0698109
• SMILES: n1c(nn(c1)CCO)N
• Canonical SMILES: Nc1nn(cn1)CCO
• InChI: InChI=1S/C4H8N4O/c5-4-6-3-8(7-4)1-2-9/h3,9H,1-2H2,(H2,5,7)
• InChIKey: HHGNSRISRDGCBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-amino-1,2,4-triazol-1-yl)ethanol
• Synonyms: 2-(3-amino-1H-1,2,4-triazol-1-yl)ethan-1-ol; 2-(3-amino-1H-1,2,4-triazol-1-yl)ethanol

Database IDs

• MDL Number: MFCD09971161
• PubChem SID: 164330098
• PubChem CID: 28063467

CALCULATED PROPERTIES

• Acid pKa: 15.082661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1258869
• LogD (pH = 7.4): -1.1256586
• Log P: -1.1256558
• Molar Refractivity: 45.0742 cm^3
• Polarizability: 11.712025 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.728

Product Information

• Purity: 95%