ethyl 3-methyl-1H-1,2,4-triazole-5-carboxylate

• ChemBase ID: 283915
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(nc(n[nH]1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]nc(n1)C
• InChI: InChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4(2)8-9-5/h3H2,1-2H3,(H,7,8,9)
• InChIKey: TXHKICGVVGEHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-1H-1,2,4-triazole-5-carboxylate; ethyl 5-methyl-4H-1,2,4-triazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-2H-1,2,4-triazole-3-carboxylate; ethyl 5-methyl-4H-1,2,4-triazole-3-carboxylate
• Synonyms: ethyl 3-methyl-1H-1,2,4-triazole-5-carboxylate; ETHYL 5-METHYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLATE; ETHYL 5-METHYL-2H-1,2,4-TRIAZOLE-3-CARBOXYLATE

Database IDs

• CAS Number: 40253-47-2
• MDL Number: MFCD09839101
• PubChem SID: 180669446
• PubChem CID: 10464537

CALCULATED PROPERTIES

• Acid pKa: 6.3068085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48814508
• LogD (pH = 7.4): -0.44782904
• Log P: 0.5492111
• Molar Refractivity: 39.795 cm^3
• Polarizability: 14.397132 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.245

Product Information

• Purity: 95%; 98%