3-chloro-5-(2,4-dichlorophenyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 257176
• Molecular Formular: C9H6Cl3N3
• Molecular Mass: 262.52304
• Monoisotopic Mass: 260.96273025
• SMILES: c1(n(c(nn1)Cl)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1C)Cl
• InChI: InChI=1S/C9H6Cl3N3/c1-15-8(13-14-9(15)12)6-3-2-5(10)4-7(6)11/h2-4H,1H3
• InChIKey: WQFIFVHVWPTFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099605
• PubChem SID: 164313086
• PubChem CID: 39869859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.264859
• LogD (pH = 7.4): 3.264874
• Log P: 3.2648742
• Molar Refractivity: 73.8628 cm^3
• Polarizability: 24.108131 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.775

Product Information

• Purity: 95%