1,8,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

• ChemBase ID: 121244
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n12c(nc3c(c1N)CCC3)ncn2
• Canonical SMILES: Nc1c2CCCc2nc2n1ncn2
• InChI: InChI=1S/C8H9N5/c9-7-5-2-1-3-6(5)12-8-10-4-11-13(7)8/h4H,1-3,9H2
• InChIKey: IMQBKTYGTJTOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-2,7,9,11-tetraen-2-amine
• IUPAC Traditional name: 1,8,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-2,7,9,11-tetraen-2-amine
• Synonyms: 6,7-dihydro-5H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-amine

Database IDs

• PubChem SID: 162215597
• PubChem CID: 8741413

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.35450956
• LogD (pH = 7.4): 0.35451904
• Log P: 0.35451916
• Molar Refractivity: 60.016 cm^3
• Polarizability: 17.326954 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true