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

• ChemBase ID: 261952
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: n1c(nn(c1)CC(=O)OC)C#N
• Canonical SMILES: COC(=O)Cn1cnc(n1)C#N
• InChI: InChI=1S/C6H6N4O2/c1-12-6(11)3-10-4-8-5(2-7)9-10/h4H,3H2,1H3
• InChIKey: OGOQHEDOERHVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913035
• PubChem SID: 164317862
• PubChem CID: 45791938

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1946452
• LogD (pH = 7.4): -0.19464518
• Log P: -0.19464518
• Molar Refractivity: 50.3717 cm^3
• Polarizability: 14.546532 Å^3
• Polar Surface Area: 80.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): -1.149

Product Information

• Purity: 95%