6-phenyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one

• ChemBase ID: 115375
• Molecular Formular: C10H7N5OS
• Molecular Mass: 245.26048
• Monoisotopic Mass: 245.03713087
• SMILES: n12c([nH]c(=O)c(n1)c1ccccc1)nnc2S
• Canonical SMILES: O=c1[nH]c2nnc(n2nc1c1ccccc1)S
• InChI: InChI=1S/C10H7N5OS/c16-8-7(6-4-2-1-3-5-6)14-15-9(11-8)12-13-10(15)17/h1-5H,(H,13,17)(H,11,12,16)
• InChIKey: MUXWXPPHGZQDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
• IUPAC Traditional name: 6-phenyl-3-sulfanyl-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
• Synonyms: 3-mercapto-6-phenyl[1,2,4]triazolo[4,3-b][1,2,4]triazin-7(8H)-one

Database IDs

• MDL Number: MFCD11868996
• PubChem SID: 162101301
• PubChem CID: 33677057

CALCULATED PROPERTIES

• Acid pKa: 7.1925344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0835575
• LogD (pH = 7.4): 0.696196
• Log P: 1.0919521
• Molar Refractivity: 68.5282 cm^3
• Polarizability: 23.83269 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.45

Product Information

• Purity: 95+%