3-chloro-5-(2-chlorophenyl)-4-ethyl-4H-1,2,4-triazole

• ChemBase ID: 257174
• Molecular Formular: C10H9Cl2N3
• Molecular Mass: 242.10456
• Monoisotopic Mass: 241.01735266
• SMILES: c1(n(c(nn1)Cl)CC)c1c(Cl)cccc1
• Canonical SMILES: CCn1c(Cl)nnc1c1ccccc1Cl
• InChI: InChI=1S/C10H9Cl2N3/c1-2-15-9(13-14-10(15)12)7-5-3-4-6-8(7)11/h3-6H,2H2,1H3
• InChIKey: BEWYJORBQLDXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099603
• PubChem SID: 164313084
• PubChem CID: 28383511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.017623
• LogD (pH = 7.4): 3.0176373
• Log P: 3.0176375
• Molar Refractivity: 73.8066 cm^3
• Polarizability: 24.008205 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%