2-azido-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide

• ChemBase ID: 58085
• Molecular Formular: C11H11N7O
• Molecular Mass: 257.25134
• Monoisotopic Mass: 257.10250801
• SMILES: [N+](=[N-])=NCC(=O)Nc1ccc(Cn2ncnc2)cc1
• Canonical SMILES: [N-]=[N+]=NCC(=O)Nc1ccc(cc1)Cn1cncn1
• InChI: InChI=1S/C11H11N7O/c12-17-14-5-11(19)16-10-3-1-9(2-4-10)6-18-8-13-7-15-18/h1-4,7-8H,5-6H2,(H,16,19)
• InChIKey: IJTCIBMHJLVDBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azido-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• IUPAC Traditional name: 2-azido-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• Synonyms: 2-Azido-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-acetamide

Database IDs

• MDL Number: MFCD13248790
• PubChem SID: 162062848
• PubChem CID: 46318276

CALCULATED PROPERTIES

• Acid pKa: 4.652533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5814733
• LogD (pH = 7.4): 0.5660485
• Log P: 0.6798661
• Molar Refractivity: 81.6058 cm^3
• Polarizability: 24.818613 Å^3
• Polar Surface Area: 89.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false