ethyl 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetate

• ChemBase ID: 799540
• Molecular Formular: C8H14N4O2
• Molecular Mass: 198.22236
• Monoisotopic Mass: 198.11167571
• SMILES: O(C(=O)Cc1nnc([nH]1)C(C)N)CC
• Canonical SMILES: CCOC(=O)Cc1nnc([nH]1)C(N)C
• InChI: InChI=1S/C8H14N4O2/c1-3-14-7(13)4-6-10-8(5(2)9)12-11-6/h5H,3-4,9H2,1-2H3,(H,10,11,12)
• InChIKey: MDFNPBRKOMUZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetate
• Synonyms: ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate

Database IDs

• CAS Number: 936940-52-2

CALCULATED PROPERTIES

• Polarizability: 19.658772 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.8784223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.349854
• LogD (pH = 7.4): -2.210247
• Log P: -2.1033878
• Molar Refractivity: 51.8258 cm^3

PROPERTIES

Product Information

• Purity: 98%