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

• ChemBase ID: 118885
• Molecular Formular: C10H6ClN3S2
• Molecular Mass: 267.75774
• Monoisotopic Mass: 266.96916689
• SMILES: n12c(nnc1S)scc2c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc2n1c(S)nn2
• InChI: InChI=1S/C10H6ClN3S2/c11-7-3-1-6(2-4-7)8-5-16-10-13-12-9(15)14(8)10/h1-5H,(H,12,15)
• InChIKey: QSDOIJACNQRZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 610276-80-7
• MDL Number: MFCD06254380
• PubChem SID: 162102989
• PubChem CID: 4738267

CALCULATED PROPERTIES

• Acid pKa: 7.1367364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.771992
• LogD (pH = 7.4): 2.3580756
• Log P: 2.7815275
• Molar Refractivity: 81.0302 cm^3
• Polarizability: 26.983189 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.932

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%