11-(2-sulfanylethyl)-2,3,7,8,11-pentaazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

• ChemBase ID: 120988
• Molecular Formular: C10H9N5OS
• Molecular Mass: 247.27636
• Monoisotopic Mass: 247.05278093
• SMILES: c12c(n3c(nn1)ccn3)ccn(c2=O)CCS
• Canonical SMILES: SCCn1ccc2c(c1=O)nnc1n2ncc1
• InChI: InChI=1S/C10H9N5OS/c16-10-9-7(2-4-14(10)5-6-17)15-8(12-13-9)1-3-11-15/h1-4,17H,5-6H2
• InChIKey: PFTYYDFRRUQUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2-sulfanylethyl)-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• IUPAC Traditional name: 11-(2-sulfanylethyl)-2,3,7,8,11-pentaazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,7,12-pentaen-10-one
• Synonyms: 7-(2-mercaptoethyl)pyrazolo[5,1-c]pyrido[4,3-e][1,2,4]triazin-6(7H)-one

Database IDs

• PubChem SID: 162215341
• PubChem CID: 45588693

CALCULATED PROPERTIES

• Acid pKa: 10.065383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04093708
• LogD (pH = 7.4): -0.041795883
• Log P: -0.04092598
• Molar Refractivity: 77.8918 cm^3
• Polarizability: 23.94136 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true