methyl 3-{5-oxo-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl}prop-2-enoate

• ChemBase ID: 247711
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1(c2ncnn2ccc1=O)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/n1c(=O)ccn2c1ncn2
• InChI: InChI=1S/C9H8N4O3/c1-16-8(15)3-4-12-7(14)2-5-13-9(12)10-6-11-13/h2-6H,1H3
• InChIKey: VZYWUHBRUGUJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{5-oxo-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl}prop-2-enoate
• IUPAC Traditional name: methyl 3-{5-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl}prop-2-enoate
• Synonyms: methyl 3-{5-oxo-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl}prop-2-enoate

Database IDs

• PubChem SID: 164303621
• PubChem CID: 71758287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.106911324
• LogD (pH = 7.4): 0.10691133
• Log P: 0.10691133
• Molar Refractivity: 65.7287 cm^3
• Polarizability: 20.108957 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.804

Product Information

• Purity: 95%