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

• ChemBase ID: 121041
• Molecular Formular: C4H5Cl2N3O
• Molecular Mass: 182.008
• Monoisotopic Mass: 180.98096716
• SMILES: n1c(n(nc1Cl)CCO)Cl
• Canonical SMILES: OCCn1nc(nc1Cl)Cl
• InChI: InChI=1S/C4H5Cl2N3O/c5-3-7-4(6)9(8-3)1-2-10/h10H,1-2H2
• InChIKey: DVWDSBNSSXAUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dichloro-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(dichloro-1,2,4-triazol-1-yl)ethanol
• Synonyms: 2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)ethanol

Database IDs

• PubChem SID: 162215394
• PubChem CID: 23264247

CALCULATED PROPERTIES

• Acid pKa: 15.375339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8470489
• LogD (pH = 7.4): 0.8470489
• Log P: 0.8470489
• Molar Refractivity: 50.9523 cm^3
• Polarizability: 14.727571 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true