3-chloro-5-(oxolan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 59090
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: n1c([nH]nc1Cl)C1OCCC1
• Canonical SMILES: Clc1n[nH]c(n1)C1CCCO1
• InChI: InChI=1S/C6H8ClN3O/c7-6-8-5(9-10-6)4-2-1-3-11-4/h4H,1-3H2,(H,8,9,10)
• InChIKey: CYQSNGWTOLBTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(oxolan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-5-(oxolan-2-yl)-1H-1,2,4-triazole
• Synonyms: 3-Chloro-5-(tetrahydrofuran-2-yl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD17430463
• PubChem SID: 162063853
• PubChem CID: 51052059

CALCULATED PROPERTIES

• Acid pKa: 7.7165723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0635922
• LogD (pH = 7.4): 0.90027773
• Log P: 1.0661575
• Molar Refractivity: 42.5985 cm^3
• Polarizability: 15.708516 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false