4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

• ChemBase ID: 262472
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: c12[nH]c(=O)ccn2ncn1
• Canonical SMILES: O=c1ccn2c([nH]1)ncn2
• InChI: InChI=1S/C5H4N4O/c10-4-1-2-9-5(8-4)6-3-7-9/h1-3H,(H,6,7,8,10)
• InChIKey: RDHMBEKEDDDWOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913174
• PubChem SID: 164318382
• PubChem CID: 585738

CALCULATED PROPERTIES

• Acid pKa: 9.339384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06725463
• LogD (pH = 7.4): -0.07191114
• Log P: -0.06719491
• Molar Refractivity: 46.8359 cm^3
• Polarizability: 12.180597 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): -1.735

Product Information

• Purity: 95%