ethyl 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

• ChemBase ID: 280065
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n12c(c(cnc1nnc2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cnc2n(c1C)cnn2
• InChI: InChI=1S/C9H10N4O2/c1-3-15-8(14)7-4-10-9-12-11-5-13(9)6(7)2/h4-5H,3H2,1-2H3
• InChIKey: JKCLXLRGHJFGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• Synonyms: ethyl 5-methyl[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD09040626
• PubChem SID: 180665596
• PubChem CID: 16228692

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.59341305
• LogD (pH = 7.4): -0.5933118
• Log P: -0.59331053
• Molar Refractivity: 56.9294 cm^3
• Polarizability: 19.64573 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.427

Product Information

• Purity: 95%