2-(3-chloro-5-hydrazinyl-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 121152
• Molecular Formular: C4H8ClN5O
• Molecular Mass: 177.59222
• Monoisotopic Mass: 177.04173758
• SMILES: n1c(n(nc1Cl)CCO)NN
• Canonical SMILES: NNc1nc(nn1CCO)Cl
• InChI: InChI=1S/C4H8ClN5O/c5-3-7-4(8-6)10(9-3)1-2-11/h11H,1-2,6H2,(H,7,8,9)
• InChIKey: RYDXAPFLXYQPGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215505
• PubChem CID: 60176831

CALCULATED PROPERTIES

• Acid pKa: 15.37939
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.017066447
• LogD (pH = 7.4): 0.00859006
• Log P: 0.00892718
• Molar Refractivity: 55.1064 cm^3
• Polarizability: 15.248422 Å^3
• Polar Surface Area: 88.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true