3,5-dichloro-1-ethyl-1H-1,2,4-triazole

• ChemBase ID: 309448
• Molecular Formular: C4H5Cl2N3
• Molecular Mass: 166.0086
• Monoisotopic Mass: 164.98605254
• SMILES: n1c(n(nc1Cl)CC)Cl
• Canonical SMILES: CCn1nc(nc1Cl)Cl
• InChI: InChI=1S/C4H5Cl2N3/c1-2-9-4(6)7-3(5)8-9/h2H2,1H3
• InChIKey: KMAOLPYBDIZIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256643-69-2
• MDL Number: MFCD18381920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8939588
• LogD (pH = 7.4): 1.8939588
• Log P: 1.8939588
• Molar Refractivity: 49.4086 cm^3
• Polarizability: 14.0134325 Å^3
• Polar Surface Area: 30.71 Å^2