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

• ChemBase ID: 311724
• Molecular Formular: C4H6ClN3O
• Molecular Mass: 147.56294
• Monoisotopic Mass: 147.01993951
• SMILES: n1c(nn(c1)CCO)Cl
• Canonical SMILES: OCCn1cnc(n1)Cl
• InChI: InChI=1S/C4H6ClN3O/c5-4-6-3-8(7-4)1-2-9/h3,9H,1-2H2
• InChIKey: OMLQIZALKFJSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06696604
• LogD (pH = 7.4): -0.066965446
• Log P: -0.06696543
• Molar Refractivity: 45.9264 cm^3
• Polarizability: 12.6466055 Å^3
• Polar Surface Area: 50.94 Å^2