diphenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol

• ChemBase ID: 257040
• Molecular Formular: C15H11N5S
• Molecular Mass: 293.34634
• Monoisotopic Mass: 293.07351638
• SMILES: c12n(nc(n1c1ccccc1)c1ccccc1)c(nn2)S
• Canonical SMILES: Sc1nnc2n1nc(n2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11N5S/c21-15-17-16-14-19(12-9-5-2-6-10-12)13(18-20(14)15)11-7-3-1-4-8-11/h1-10H,(H,17,21)
• InChIKey: XPETXGRUWIIKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol
• IUPAC Traditional name: diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol
• Synonyms: 6,7-diphenyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD11099558
• PubChem SID: 164312950
• PubChem CID: 10946297

CALCULATED PROPERTIES

• Acid pKa: 7.798163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.439975
• LogD (pH = 7.4): 3.3008828
• Log P: 3.4421
• Molar Refractivity: 127.2434 cm^3
• Polarizability: 32.856182 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 4.059

Product Information

• Purity: 95%