ethyl 2-(1-methyl-1H-1,2,4-triazol-5-yl)-2-oxoacetate

• ChemBase ID: 65401
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1(c(ncn1)C(=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(=O)c1ncnn1C
• InChI: InChI=1S/C7H9N3O3/c1-3-13-7(12)5(11)6-8-4-9-10(6)2/h4H,3H2,1-2H3
• InChIKey: UBERXWUKOFHOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-methyl-1H-1,2,4-triazol-5-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-methyl-1,2,4-triazol-3-yl)-2-oxoacetate
• Synonyms: Ethyl 2-(2-methyl-1,2,4-triazol-3-yl)-2-oxoacetate

Database IDs

• CAS Number: 1313739-06-8
• MDL Number: MFCD19443900
• PubChem SID: 162031140
• PubChem CID: 66521763

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.345408
• LogD (pH = 7.4): 0.3454081
• Log P: 0.34540814
• Molar Refractivity: 55.3281 cm^3
• Polarizability: 16.374226 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%