6-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase ID: 83103
• Molecular Formular: C9H7N5S
• Molecular Mass: 217.25038
• Monoisotopic Mass: 217.04221625
• SMILES: s1c2c(ncnc2NN)c2cccnc12
• Canonical SMILES: NNc1ncnc2c1sc1c2cccn1
• InChI: InChI=1S/C9H7N5S/c10-14-8-7-6(12-4-13-8)5-2-1-3-11-9(5)15-7/h1-4H,10H2,(H,12,13,14)
• InChIKey: BWDIWBDALAXXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC Traditional name: 6-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• Synonyms: 4-hydrazinopyrido[3',2':4,5]thieno[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD00173984
• PubChem SID: 162070222
• PubChem CID: 2779601

CALCULATED PROPERTIES

• Acid pKa: 16.850555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5320461
• LogD (pH = 7.4): 1.5411124
• Log P: 1.5430832
• Molar Refractivity: 59.7406 cm^3
• Polarizability: 23.239843 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true