2-(3-amino-1H-1,2,4-triazol-1-yl)-N-methylacetamide

• ChemBase ID: 283057
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: n1c(nn(c1)CC(=O)NC)N
• Canonical SMILES: CNC(=O)Cn1cnc(n1)N
• InChI: InChI=1S/C5H9N5O/c1-7-4(11)2-10-3-8-5(6)9-10/h3H,2H2,1H3,(H2,6,9)(H,7,11)
• InChIKey: SFTQAHBRUGJKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-1,2,4-triazol-1-yl)-N-methylacetamide
• IUPAC Traditional name: 2-(3-amino-1,2,4-triazol-1-yl)-N-methylacetamide
• Synonyms: 2-(3-amino-1H-1,2,4-triazol-1-yl)-N-methylacetamide

Database IDs

• MDL Number: MFCD12804840
• PubChem SID: 180668588
• PubChem CID: 54595598

CALCULATED PROPERTIES

• Acid pKa: 14.60543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5410386
• LogD (pH = 7.4): -1.5408396
• Log P: -1.5408369
• Molar Refractivity: 51.5854 cm^3
• Polarizability: 14.234366 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.617

Product Information

• Purity: 95%