5-[(2-aminoacetamido)methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide

• ChemBase ID: 796449
• Molecular Formular: C21H20Cl2N6O3
• Molecular Mass: 475.3279
• Monoisotopic Mass: 474.09739389
• SMILES: CN(C)C(=O)c1nn(c(CNC(=O)CN)n1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl
• Canonical SMILES: NCC(=O)NCc1nc(nn1c1ccc(cc1C(=O)c1ccccc1Cl)Cl)C(=O)N(C)C
• InChI: InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
• InChIKey: KYHFRCPLIGODFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoacetamido)methyl]-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide
• IUPAC Traditional name: rilmazafone
• Synonyms: RilMazafone

Database IDs

• CAS Number: 99593-25-6

CALCULATED PROPERTIES

• Acid pKa: 11.510858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3914815
• LogD (pH = 7.4): 1.3329642
• Log P: 1.981455
• Molar Refractivity: 122.9155 cm^3
• Polarizability: 46.78055 Å^3
• Polar Surface Area: 123.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%