3-{[2-(4H-1,2,4-triazol-3-ylsulfanyl)ethyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase ID: 81696
• Molecular Formular: C6H8N6S2
• Molecular Mass: 228.29792
• Monoisotopic Mass: 228.02518629
• SMILES: n1c([nH]cn1)SCCSc1nnc[nH]1
• Canonical SMILES: C(Sc1[nH]cnn1)CSc1[nH]cnn1
• InChI: InChI=1S/C6H8N6S2/c1(13-5-7-3-9-11-5)2-14-6-8-4-10-12-6/h3-4H,1-2H2,(H,7,9,11)(H,8,10,12)
• InChIKey: AUDUPCFJTNCKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4H-1,2,4-triazol-3-ylsulfanyl)ethyl]sulfanyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[2-(4H-1,2,4-triazol-3-ylsulfanyl)ethyl]sulfanyl}-4H-1,2,4-triazole
• Synonyms: 3-{[2-(4H-1,2,4-triazol-3-ylthio)ethyl]thio}-4H-1,2,4-triazole; 3-{[2-(4H-1,2,4-Triazol-3-ylthio)ethyl]thio}-4H-1,2,4-triazole; 1,2-Bis(4H-1,2,4-triazol-3-ylthio)ethane

Database IDs

• CAS Number: 23988-58-1
• MDL Number: MFCD01312669
• PubChem SID: 162068815
• PubChem CID: 2735530

CALCULATED PROPERTIES

• Acid pKa: 8.591053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.27801588
• LogD (pH = 7.4): -0.30203664
• Log P: -0.27731323
• Molar Refractivity: 61.3598 cm^3
• Polarizability: 21.69559 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197-200°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%