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

• ChemBase ID: 283992
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1c(nn(c1)CC(=O)OC)N
• Canonical SMILES: COC(=O)Cn1cnc(n1)N
• InChI: InChI=1S/C5H8N4O2/c1-11-4(10)2-9-3-7-5(6)8-9/h3H,2H2,1H3,(H2,6,8)
• InChIKey: PVZAEPWNPMKAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12804847
• PubChem SID: 180669523
• PubChem CID: 593575

CALCULATED PROPERTIES

• Acid pKa: 15.348733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81187373
• LogD (pH = 7.4): -0.8116788
• Log P: -0.8116763
• Molar Refractivity: 49.6356 cm^3
• Polarizability: 13.830588 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.76

Product Information

• Purity: 95%