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

• ChemBase ID: 310244
• Molecular Formular: C4H9ClN4O
• Molecular Mass: 164.59346
• Monoisotopic Mass: 164.04648861
• SMILES: n1c(nn(c1)CCO)N.Cl
• Canonical SMILES: Nc1nn(cn1)CCO.Cl
• InChI: InChI=1S/C4H8N4O.ClH/c5-4-6-3-8(7-4)1-2-9;/h3,9H,1-2H2,(H2,5,7);1H
• InChIKey: VCFDDAFQXQELOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• 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