1-(6-chloropyridin-2-yl)-1H-1,2,4-triazol-3-ol

• ChemBase ID: 297452
• Molecular Formular: C7H5ClN4O
• Molecular Mass: 196.5938
• Monoisotopic Mass: 196.01518848
• SMILES: c1cc(nc(c1)Cl)n1cnc(n1)O
• Canonical SMILES: Clc1cccc(n1)n1cnc(n1)O
• InChI: InChI=1S/C7H5ClN4O/c8-5-2-1-3-6(10-5)12-4-9-7(13)11-12/h1-4H,(H,11,13)
• InChIKey: UXHMOISHVNOJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-2-yl)-1H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 1-(6-chloropyridin-2-yl)-1,2,4-triazol-3-ol
• Synonyms: 1-(6-Chloro-2-pyridyl)-1,2,4-triazol-3-ol; 1-(6-Chloro-2-pyridyl)-1H-3-hydroxy-1,2,4-triazole; 1-(6-氯-2-哌啶)-1H-3-羟基-1,2,4三唑

Database IDs

• CAS Number: 80714-26-7
• MDL Number: MFCD00138720
• PubChem SID: 180682983
• PubChem CID: 1476930

CALCULATED PROPERTIES

• Acid pKa: 9.780545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.94875
• LogD (pH = 7.4): 1.9470015
• Log P: 1.9487723
• Molar Refractivity: 49.5434 cm^3
• Polarizability: 17.615149 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否