3-chloro-1-ethyl-5-methoxy-1H-1,2,4-triazole

• ChemBase ID: 309739
• Molecular Formular: C5H8ClN3O
• Molecular Mass: 161.58952
• Monoisotopic Mass: 161.03558957
• SMILES: n1c(n(nc1Cl)CC)OC
• Canonical SMILES: COc1nc(nn1CC)Cl
• InChI: InChI=1S/C5H8ClN3O/c1-3-9-5(10-2)7-4(6)8-9/h3H2,1-2H3
• InChIKey: VELPBSAKABINMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-ethyl-5-methoxy-1H-1,2,4-triazole
• IUPAC Traditional name: 3-chloro-1-ethyl-5-methoxy-1,2,4-triazole
• Synonyms: 3-chloro-1-ethyl-5-methoxy-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD19982739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5065233
• LogD (pH = 7.4): 1.5065233
• Log P: 1.5065233
• Molar Refractivity: 50.3192 cm^3
• Polarizability: 14.515703 Å^3
• Polar Surface Area: 39.94 Å^2