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

• ChemBase ID: 240468
• Molecular Formular: C10H8Cl2N4O
• Molecular Mass: 271.10272
• Monoisotopic Mass: 270.00751626
• SMILES: n1(c2c(NC(=O)CCl)cc(cc2)Cl)ncnc1
• Canonical SMILES: ClCC(=O)Nc1cc(Cl)ccc1n1cncn1
• InChI: InChI=1S/C10H8Cl2N4O/c11-4-10(17)15-8-3-7(12)1-2-9(8)16-6-13-5-14-16/h1-3,5-6H,4H2,(H,15,17)
• InChIKey: VQBLRHXAMVYQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362450
• PubChem SID: 164296378
• PubChem CID: 2546121

CALCULATED PROPERTIES

• Acid pKa: 12.257439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7515486
• LogD (pH = 7.4): 1.7516366
• Log P: 1.7516435
• Molar Refractivity: 68.0148 cm^3
• Polarizability: 25.178791 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.425

Product Information

• Purity: 95%