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

• ChemBase ID: 286619
• Molecular Formular: C4H6N4O3
• Molecular Mass: 158.11544
• Monoisotopic Mass: 158.04399007
• SMILES: c1(ncn(n1)CCO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(cn1)CCO
• InChI: InChI=1S/C4H6N4O3/c9-2-1-7-3-5-4(6-7)8(10)11/h3,9H,1-2H2
• InChIKey: ZRPSEMIBVBQGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03059897
• PubChem SID: 180672150
• PubChem CID: 15893228

CALCULATED PROPERTIES

• Acid pKa: 15.379704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35674557
• LogD (pH = 7.4): -0.35674557
• Log P: -0.35674557
• Molar Refractivity: 47.6985 cm^3
• Polarizability: 12.669835 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.701

Product Information

• Purity: 95%