5-ethyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10,12-pentaen-8-ol

• ChemBase ID: 121380
• Molecular Formular: C11H10N4O3S
• Molecular Mass: 278.2871
• Monoisotopic Mass: 278.0473612
• SMILES: n12c(nc(n2)CC)Sc2c(C1O)cc([N+](=O)[O-])cc2
• Canonical SMILES: CCc1nn2c(n1)Sc1c(C2O)cc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N4O3S/c1-2-9-12-11-14(13-9)10(16)7-5-6(15(17)18)3-4-8(7)19-11/h3-5,10,16H,2H2,1H3
• InChIKey: RJKILNTWEYTIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),3,5,10,12-pentaen-8-ol
• IUPAC Traditional name: 5-ethyl-11-nitro-2-thia-4,6,7-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),3,5,10,12-pentaen-8-ol
• Synonyms: 2-ethyl-7-nitro-9H-benzo[e][1,2,4]triazolo[5,1-b][1,3]thiazin-9-ol

Database IDs

• PubChem SID: 162215733
• PubChem CID: 3797835

CALCULATED PROPERTIES

• Acid pKa: 11.33464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1589222
• LogD (pH = 7.4): 3.1588745
• Log P: 3.158925
• Molar Refractivity: 82.4534 cm^3
• Polarizability: 26.195292 Å^3
• Polar Surface Area: 96.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true