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

• ChemBase ID: 270704
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: n1(c2c(NC(=O)CN)cccc2)ncnc1
• Canonical SMILES: NCC(=O)Nc1ccccc1n1cncn1
• InChI: InChI=1S/C10H11N5O/c11-5-10(16)14-8-3-1-2-4-9(8)15-7-12-6-13-15/h1-4,6-7H,5,11H2,(H,14,16)
• InChIKey: IJQAWZIXCJPWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12126895
• PubChem SID: 164326614
• PubChem CID: 43707110

CALCULATED PROPERTIES

• Acid pKa: 12.520306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6869974
• LogD (pH = 7.4): -0.9925331
• Log P: -0.31387478
• Molar Refractivity: 61.8165 cm^3
• Polarizability: 22.932703 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%