5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol

• ChemBase ID: 118890
• Molecular Formular: C11H9N3S2
• Molecular Mass: 247.33926
• Monoisotopic Mass: 247.0237893
• SMILES: n12c(nnc1S)scc2c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1csc2n1c(S)nn2
• InChI: InChI=1S/C11H9N3S2/c1-7-2-4-8(5-3-7)9-6-16-11-13-12-10(15)14(9)11/h2-6H,1H3,(H,12,15)
• InChIKey: LNDYWRMGFKFDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazole-3-thiol
• Synonyms: 5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thiol; 5-(4-Methylphenyl)thiazolo[2,3-c]-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 500112-74-3
• MDL Number: MFCD06254379
• PubChem SID: 162102866
• PubChem CID: 2383729

CALCULATED PROPERTIES

• Acid pKa: 7.6813726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6881597
• LogD (pH = 7.4): 2.5165935
• Log P: 2.6909041
• Molar Refractivity: 81.2666 cm^3
• Polarizability: 26.873726 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-195°C
• Partition Coefficient: 3.638

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 96%