methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate

• ChemBase ID: 258708
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: [nH]1c(nnc1N)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nnc([nH]1)N
• InChI: InChI=1S/C5H8N4O2/c1-11-4(10)2-3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
• InChIKey: NUEXMLNHFYUASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate; methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate; methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)acetate
• Synonyms: methyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate; methyl (5-amino-1H-1,2,4-triazol-3-yl)acetate

Database IDs

• MDL Number: MFCD18089366; MFCD20502406
• PubChem SID: 164314618
• PubChem CID: 50989155

CALCULATED PROPERTIES

• Acid pKa: 9.48428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.050332323
• LogD (pH = 7.4): -0.31270766
• Log P: -0.024983138
• Molar Refractivity: 38.8308 cm^3
• Polarizability: 13.830656 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.245

Product Information

• Purity: 95%