11-amino-2,3,5,7,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 61061
• Molecular Formular: C8H6N6O
• Molecular Mass: 202.17284
• Monoisotopic Mass: 202.06030884
• SMILES: c12c(n3c(ncn3)nc2)ccn(c1=O)N
• Canonical SMILES: Nn1ccc2c(c1=O)cnc1n2ncn1
• InChI: InChI=1S/C8H6N6O/c9-13-2-1-6-5(7(13)15)3-10-8-11-4-12-14(6)8/h1-4H,9H2
• InChIKey: MEHDQBLHAUPFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-amino-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-amino-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-amino-2,3,5,7,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one; 11-amino-2,3,5,7,11-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-aminopyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one; 7-Aminopyrido[3,4-e][1,2,4]triazolo-[1,5-a]pyrimidin-6(7H)-one

Database IDs

• MDL Number: MFCD08592518
• PubChem SID: 162026802
• PubChem CID: 16763569

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8142541
• LogD (pH = 7.4): -0.81295466
• Log P: -0.8129381
• Molar Refractivity: 65.3443 cm^3
• Polarizability: 18.664192 Å^3
• Polar Surface Area: 89.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false