11-benzyl-8-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 60970
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: c12c(n3c(nc2C)ncn3)ccn(c1=O)Cc1ccccc1
• Canonical SMILES: Cc1nc2ncnn2c2c1c(=O)n(cc2)Cc1ccccc1
• InChI: InChI=1S/C16H13N5O/c1-11-14-13(21-16(19-11)17-10-18-21)7-8-20(15(14)22)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
• InChIKey: WTCIYJOGQJHASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-benzyl-8-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 11-benzyl-8-methyl-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-Benzyl-5-methylpyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-6(7H)-one

Database IDs

• MDL Number: MFCD19103578
• PubChem SID: 162026711
• PubChem CID: 56760857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.563057
• LogD (pH = 7.4): 1.563057
• Log P: 1.563057
• Molar Refractivity: 94.961 cm^3
• Polarizability: 30.3457 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false