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

• ChemBase ID: 238250
• Molecular Formular: C12H13ClN4O
• Molecular Mass: 264.71082
• Monoisotopic Mass: 264.07778874
• SMILES: n1c(n[nH]c1C)c1cc(NC(=O)CCl)c(cc1)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1C)c1n[nH]c(n1)C
• InChI: InChI=1S/C12H13ClN4O/c1-7-3-4-9(12-14-8(2)16-17-12)5-10(7)15-11(18)6-13/h3-5H,6H2,1-2H3,(H,15,18)(H,14,16,17)
• InChIKey: XNMYLJYECNIIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375361
• PubChem SID: 164294160
• PubChem CID: 71756129

CALCULATED PROPERTIES

• Acid pKa: 12.132848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6078181
• LogD (pH = 7.4): 2.608002
• Log P: 2.608012
• Molar Refractivity: 83.4287 cm^3
• Polarizability: 26.774609 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%