1-benzyl-5-(2-chloroacetamido)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76691
• Molecular Formular: C13H14ClN5O2
• Molecular Mass: 307.73556
• Monoisotopic Mass: 307.08360239
• SMILES: n1nc(c(n1Cc1ccccc1)NC(=O)CCl)C(=O)NC
• Canonical SMILES: ClCC(=O)Nc1n(nnc1C(=O)NC)Cc1ccccc1
• InChI: InChI=1S/C13H14ClN5O2/c1-15-13(21)11-12(16-10(20)7-14)19(18-17-11)8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,21)(H,16,20)
• InChIKey: YDFXIOCWUSHOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(2-chloroacetamido)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-5-(2-chloroacetamido)-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-Benzyl-5-[(chloroacetyl)amino]-N-methyl-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD03855684
• PubChem SID: 162041595
• PubChem CID: 715312

CALCULATED PROPERTIES

• Acid pKa: 11.076843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7192138
• LogD (pH = 7.4): 1.7191321
• Log P: 1.719215
• Molar Refractivity: 90.4036 cm^3
• Polarizability: 29.123005 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant