1H-1,2,4-triazol-5-ol

• ChemBase ID: 121194
• Molecular Formular: C2H3N3O
• Molecular Mass: 85.06472
• Monoisotopic Mass: 85.02761173
• SMILES: n1c([nH]nc1)O
• Canonical SMILES: Oc1ncn[nH]1
• InChI: InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
• InChIKey: LZTSCEYDCZBRCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazol-5-ol
• IUPAC Traditional name: 2H-1,2,4-triazol-3-ol
• Synonyms: 1H-1,2,4-triazol-5-ol

Database IDs

• PubChem SID: 162215547
• PubChem CID: 70253

CALCULATED PROPERTIES

• Acid pKa: 6.518485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.067235306
• LogD (pH = 7.4): -0.89617914
• Log P: -0.02840515
• Molar Refractivity: 20.3737 cm^3
• Polarizability: 6.997492 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true