2-methyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

• ChemBase ID: 251264
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: n12c(nc(n2)C)c2c([nH]c1=O)cccc2
• Canonical SMILES: Cc1nn2c(n1)c1ccccc1[nH]c2=O
• InChI: InChI=1S/C10H8N4O/c1-6-11-9-7-4-2-3-5-8(7)12-10(15)14(9)13-6/h2-5H,1H3,(H,12,15)
• InChIKey: PDPQZGXLYBPJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
• IUPAC Traditional name: 2-methyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
• Synonyms: 2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

Database IDs

• MDL Number: MFCD07311001
• PubChem SID: 164307174
• PubChem CID: 3237117

CALCULATED PROPERTIES

• Acid pKa: 10.264216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.12904
• LogD (pH = 7.4): 2.1284745
• Log P: 2.1290472
• Molar Refractivity: 66.9896 cm^3
• Polarizability: 20.595142 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%