N-[2-methyl-1-(5-methyl-4H-1,2,4-triazol-3-yl)propyl]benzamide

• ChemBase ID: 277278
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(nnc([nH]1)C)C(NC(=O)c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc([nH]1)C)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C14H18N4O/c1-9(2)12(13-15-10(3)17-18-13)16-14(19)11-7-5-4-6-8-11/h4-9,12H,1-3H3,(H,16,19)(H,15,17,18)
• InChIKey: JEIHUANQBQSBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686404
• PubChem SID: 164333188
• PubChem CID: 54594591

CALCULATED PROPERTIES

• Acid pKa: 10.2434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3449404
• LogD (pH = 7.4): 1.3450488
• Log P: 1.3456043
• Molar Refractivity: 75.0739 cm^3
• Polarizability: 27.819773 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.297

Product Information

• Purity: 95%