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

• ChemBase ID: 242786
• Molecular Formular: C7H8N4O2
• Molecular Mass: 180.16402
• Monoisotopic Mass: 180.06472552
• SMILES: n1c(nn(c1)CC(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)Cn1cnc(n1)C#N
• InChI: InChI=1S/C7H8N4O2/c1-2-13-7(12)4-11-5-9-6(3-8)10-11/h5H,2,4H2,1H3
• InChIKey: XOJPMYICABHJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-cyano-1H-1,2,4-triazol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-cyano-1,2,4-triazol-1-yl)acetate
• Synonyms: ethyl 2-(3-cyano-1H-1,2,4-triazol-1-yl)acetate

Database IDs

• MDL Number: MFCD17241711
• PubChem SID: 164298696
• PubChem CID: 60710264

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1551389
• LogD (pH = 7.4): 0.1551389
• Log P: 0.1551389
• Molar Refractivity: 55.1203 cm^3
• Polarizability: 16.358498 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.62

Product Information

• Purity: 95%