2-(propan-2-yl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one

• ChemBase ID: 259503
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: n12c(nc(n1)C(C)C)c1c([nH]c2=O)cccc1
• Canonical SMILES: CC(c1nn2c(n1)c1ccccc1[nH]c2=O)C
• InChI: InChI=1S/C12H12N4O/c1-7(2)10-14-11-8-5-3-4-6-9(8)13-12(17)16(11)15-10/h3-7H,1-2H3,(H,13,17)
• InChIKey: YHVWWFFZNOCKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
• IUPAC Traditional name: 2-isopropyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
• Synonyms: 4-(propan-2-yl)-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: MFCD11858073
• PubChem SID: 164315413
• PubChem CID: 39871081

CALCULATED PROPERTIES

• Acid pKa: 10.259883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3146713
• LogD (pH = 7.4): 3.3141003
• Log P: 3.3146787
• Molar Refractivity: 76.191 cm^3
• Polarizability: 24.27137 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.221

Product Information

• Purity: 95%