1-(2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 798674
• Molecular Formular: C10H7Cl2F2N3O
• Molecular Mass: 294.0848864
• Monoisotopic Mass: 292.99342366
• SMILES: n1n(c(=O)n(c1C)C(F)F)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)n1nc(n(c1=O)C(F)F)C
• InChI: InChI=1S/C10H7Cl2F2N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
• InChIKey: XNMSYRWOPSLMRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)-4-(difluoromethyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
• Synonyms: 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-2,4-dihydro-5-methyl-3h-1,2,4-triazol-3-one

Database IDs

• CAS Number: 111992-16-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6802998
• LogD (pH = 7.4): 3.6802998
• Log P: 3.6802998
• Molar Refractivity: 62.3551 cm^3
• Polarizability: 23.584702 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%