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

• ChemBase ID: 65974
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c([nH]c(n1)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nnc([nH]1)C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
• InChIKey: VAONPPCFYKJZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100187-10-8
• MDL Number: MFCD11973618; MFCD08163064
• PubChem SID: 162031713
• PubChem CID: 7730544

CALCULATED PROPERTIES

• Acid pKa: 9.451687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4654577
• LogD (pH = 7.4): -0.46800113
• Log P: -0.46461594
• Molar Refractivity: 43.9722 cm^3
• Polarizability: 16.23419 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.127

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 98%