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

• ChemBase ID: 292866
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: COC(=O)Cc1nc(C)n[nH]1
• Canonical SMILES: COC(=O)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C6H9N3O2/c1-4-7-5(9-8-4)3-6(10)11-2/h3H2,1-2H3,(H,7,8,9)
• InChIKey: KTXFEAHCVYNOBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893762-27-1
• PubChem SID: 180678397
• PubChem CID: 18801920

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.275607
• Log P: 0.27591485
• Molar Refractivity: 39.0978 cm^3
• Polarizability: 14.404323 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.538305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2758324

PROPERTIES

Product Information

• Purity: 95+%