11,12,14-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene-13-thiol

• ChemBase ID: 36718
• Molecular Formular: C13H7N3S
• Molecular Mass: 237.27978
• Monoisotopic Mass: 237.03606824
• SMILES: n1c(nnc2c1c1c3c2cccc3ccc1)S
• Canonical SMILES: Sc1nnc2c(n1)c1cccc3c1c2ccc3
• InChI: InChI=1S/C13H7N3S/c17-13-14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)15-16-13/h1-6H,(H,14,16,17)
• InChIKey: YNQCVAHPQMRJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,12,14-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene-13-thiol
• IUPAC Traditional name: 11,12,14-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene-13-thiol
• Synonyms: Acenaphtho[1,2-e][1,2,4]triazine-9-thiol

Database IDs

• MDL Number: MFCD00476488
• PubChem SID: 161000025
• PubChem CID: 2271856

CALCULATED PROPERTIES

• Acid pKa: 9.854789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9243226
• LogD (pH = 7.4): 2.9228768
• Log P: 2.924341
• Molar Refractivity: 70.462 cm^3
• Polarizability: 30.0371 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false