2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide

• ChemBase ID: 238333
• Molecular Formular: C12H13ClN4O
• Molecular Mass: 264.71082
• Monoisotopic Mass: 264.07778874
• SMILES: c1(nnc([nH]1)C)c1c(NC(=O)CCl)cc(cc1)C
• Canonical SMILES: ClCC(=O)Nc1cc(C)ccc1c1nnc([nH]1)C
• InChI: InChI=1S/C12H13ClN4O/c1-7-3-4-9(12-14-8(2)16-17-12)10(5-7)15-11(18)6-13/h3-5H,6H2,1-2H3,(H,15,18)(H,14,16,17)
• InChIKey: ZIFUKRXYTLSTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[5-methyl-2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD22391984
• PubChem SID: 164294243
• PubChem CID: 71756150

CALCULATED PROPERTIES

• Acid pKa: 10.386185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3294584
• LogD (pH = 7.4): 1.3302249
• Log P: 1.3306347
• Molar Refractivity: 83.4287 cm^3
• Polarizability: 26.781956 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.82

Product Information

• Purity: 95%