2-amino-N-[4-(2H-1,2,3-triazol-2-yl)phenyl]acetamide hydrochloride

• ChemBase ID: 268386
• Molecular Formular: C10H12ClN5O
• Molecular Mass: 253.68818
• Monoisotopic Mass: 253.07303771
• SMILES: n1(nccn1)c1ccc(NC(=O)CN)cc1.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1)n1nccn1.Cl
• InChI: InChI=1S/C10H11N5O.ClH/c11-7-10(16)14-8-1-3-9(4-2-8)15-12-5-6-13-15;/h1-6H,7,11H2,(H,14,16);1H
• InChIKey: GBWYVQDRASDHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[4-(2H-1,2,3-triazol-2-yl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[4-(1,2,3-triazol-2-yl)phenyl]acetamide hydrochloride
• Synonyms: 2-amino-N-[4-(2H-1,2,3-triazol-2-yl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD16622103
• PubChem SID: 164324296
• PubChem CID: 47003303

CALCULATED PROPERTIES

• Acid pKa: 14.2484665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8099532
• LogD (pH = 7.4): -1.0541794
• Log P: -0.3746
• Molar Refractivity: 71.8903 cm^3
• Polarizability: 22.918736 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.724

Product Information

• Purity: 95%