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

• ChemBase ID: 124079
• Molecular Formular: C9H6Cl3N3
• Molecular Mass: 262.52304
• Monoisotopic Mass: 260.96273025
• SMILES: n1c(nn(c1)Cc1c(cc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)Cn1cnc(n1)Cl
• InChI: InChI=1S/C9H6Cl3N3/c10-7-2-1-6(8(11)3-7)4-15-5-13-9(12)14-15/h1-3,5H,4H2
• InChIKey: YQNKUCQNYBLISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218432
• PubChem CID: 49651959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5556984
• LogD (pH = 7.4): 3.555699
• Log P: 3.555699
• Molar Refractivity: 73.8563 cm^3
• Polarizability: 23.486074 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true