2-cyclopropyl-9-methyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

• ChemBase ID: 260090
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: n12c(nc(n1)C1CC1)c1c([nH]c2=O)ccc(c1)C
• Canonical SMILES: Cc1ccc2c(c1)c1nc(nn1c(=O)[nH]2)C1CC1
• InChI: InChI=1S/C13H12N4O/c1-7-2-5-10-9(6-7)12-15-11(8-3-4-8)16-17(12)13(18)14-10/h2,5-6,8H,3-4H2,1H3,(H,14,18)
• InChIKey: DHXMWASJGSWNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-methyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
• IUPAC Traditional name: 2-cyclopropyl-9-methyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
• Synonyms: 4-cyclopropyl-12-methyl-3,5,6,8-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2,4,10,12-pentaen-7-one

Database IDs

• MDL Number: MFCD12197353
• PubChem SID: 164316000
• PubChem CID: 45791493

CALCULATED PROPERTIES

• Acid pKa: 10.440766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3440464
• LogD (pH = 7.4): 3.3436697
• Log P: 3.3440511
• Molar Refractivity: 79.43 cm^3
• Polarizability: 25.308956 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.236

Product Information

• Purity: 95%