6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-thiol

• ChemBase ID: 231336
• Molecular Formular: C6H3Cl2N3S
• Molecular Mass: 220.07912
• Monoisotopic Mass: 218.94247347
• SMILES: n12c(nnc1S)c(cc(c2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2n(c1)c(S)nn2
• InChI: InChI=1S/C6H3Cl2N3S/c7-3-1-4(8)5-9-10-6(12)11(5)2-3/h1-2H,(H,10,12)
• InChIKey: JDSFMQYOLKDWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
• IUPAC Traditional name: 6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-thiol
• Synonyms: 6,8-Dichloro-[1,2,4]triazolo[4,3-a]pyridine-3-thiol

Database IDs

• MDL Number: MFCD03965865
• PubChem SID: 164287246
• PubChem CID: 2388916

CALCULATED PROPERTIES

• Acid pKa: 6.544004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7485275
• LogD (pH = 7.4): 0.9754663
• Log P: 1.7846442
• Molar Refractivity: 53.2453 cm^3
• Polarizability: 19.387062 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257 - 259°C
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%