2-(2,4-dichloro-5-nitrophenyl)-5-methyl-2,3-dihydro-1H-1,2,4-triazol-3-one

• ChemBase ID: 798668
• Molecular Formular: C9H6Cl2N4O3
• Molecular Mass: 289.07494
• Monoisotopic Mass: 287.98169543
• SMILES: [nH]1n(c(=O)nc1C)c1c(cc(c(c1)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1n1[nH]c(nc1=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C9H6Cl2N4O3/c1-4-12-9(16)14(13-4)7-3-8(15(17)18)6(11)2-5(7)10/h2-3H,1H3,(H,12,13,16)
• InChIKey: PQYWWCIZMOEWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100563-34-6

CALCULATED PROPERTIES

• Acid pKa: 4.9462757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2337998
• LogD (pH = 7.4): 0.72879934
• Log P: 1.7778796
• Molar Refractivity: 74.1849 cm^3
• Polarizability: 24.155125 Å^3
• Polar Surface Area: 87.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%