1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene

• ChemBase ID: 122979
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c12nc3c(n1CCCN2)cccc3
• Canonical SMILES: C1CCn2c(N1)nc1c2cccc1
• InChI: InChI=1S/C10H11N3/c1-2-5-9-8(4-1)12-10-11-6-3-7-13(9)10/h1-2,4-5H,3,6-7H2,(H,11,12)
• InChIKey: VXWZPLQTNYSOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene
• IUPAC Traditional name: 1,8,10-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraene
• Synonyms: 1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrimidine

Database IDs

• PubChem SID: 162217332
• PubChem CID: 16641402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44611448
• LogD (pH = 7.4): 1.4346534
• Log P: 1.528643
• Molar Refractivity: 52.4287 cm^3
• Polarizability: 20.516514 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true