1,2,4-triazatriphenylene-3-thiol

• ChemBase ID: 36719
• Molecular Formular: C15H9N3S
• Molecular Mass: 263.31706
• Monoisotopic Mass: 263.0517183
• SMILES: n1c(nnc2c1c1c(c3c2cccc3)cccc1)S
• Canonical SMILES: Sc1nnc2c(n1)c1ccccc1c1c2cccc1
• InChI: InChI=1S/C15H9N3S/c19-15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17-18-15/h1-8H,(H,16,18,19)
• InChIKey: RLIWLPICMPQBAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triazatriphenylene-3-thiol
• IUPAC Traditional name: 1,2,4-triazatriphenylene-3-thiol
• Synonyms: Phenanthro[9,10-e][1,2,4]triazine-3-thiol

Database IDs

• MDL Number: MFCD02317252
• PubChem SID: 161000026
• PubChem CID: 3037425

CALCULATED PROPERTIES

• Acid pKa: 9.880921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5820723
• LogD (pH = 7.4): 3.5807106
• Log P: 3.5820897
• Molar Refractivity: 79.148 cm^3
• Polarizability: 33.509148 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