2-amino-5-ethyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 268345
• Molecular Formular: C7H9N5O
• Molecular Mass: 179.17926
• Monoisotopic Mass: 179.08070993
• SMILES: n12c([nH]c(n1)N)nc(cc2=O)CC
• Canonical SMILES: CCc1cc(=O)n2c(n1)[nH]c(n2)N
• InChI: InChI=1S/C7H9N5O/c1-2-4-3-5(13)12-7(9-4)10-6(8)11-12/h3H,2H2,1H3,(H3,8,9,10,11)
• InChIKey: TTZGWBGIWYZODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-amino-5-ethyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-amino-5-ethyl-3H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Database IDs

• MDL Number: MFCD16817409
• PubChem SID: 164324255
• PubChem CID: 50987841

CALCULATED PROPERTIES

• Acid pKa: 9.93285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15865338
• LogD (pH = 7.4): 0.15763481
• Log P: 0.15879554
• Molar Refractivity: 47.1913 cm^3
• Polarizability: 16.94307 Å^3
• Polar Surface Area: 83.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.51

Product Information

• Purity: 95%