beta-D-Xylopyranoside, 4,5-diphenyl-4H-1,2,4-triazol-3-yl 1-thio-, 2,3,4-triacetate

Base Information

• Chemical Name: beta-D-Xylopyranoside, 4,5-diphenyl-4H-1,2,4-triazol-3-yl 1-thio-, 2,3,4-triacetate
• CAS No.: 116509-52-5
• Molecular Formula: C25H25 N3 O7 S
• Molecular Weight: 511.5469
• DSSTox Substance ID: DTXSID80151408
• Wikidata: Q76280499
• Mol file: 116509-52-5.mol

Synonyms:4,5-Diphenyl-4H-1,2,4-triazol-3-yl 1-thio-beta-D-xylopyranoside 2,3,4-triacetate;beta-D-Xylopyranoside, 4,5-diphenyl-4H-1,2,4-triazol-3-yl 1-thio-, 2,3,4-triacetate;116509-52-5;C25H25N3O7S;DTXSID80151408;C25-H25-N3-O7-S;LS-162663

Chemical Property of beta-D-Xylopyranoside, 4,5-diphenyl-4H-1,2,4-triazol-3-yl 1-thio-, 2,3,4-triacetate

Chemical Property:

• Vapor Pressure: 9.15E-17mmHg at 25°C
• Boiling Point: 649.7°Cat760mmHg
• PKA: 0.38±0.10(Predicted)
• Flash Point: 346.7°C
• PSA: 144.14000
• Density: 1.38g/cm³
• LogP: 3.17780
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 511.14132132
• Heavy Atom Count: 36
• Complexity: 775

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
• Isomeric SMILES: CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)SC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4