3-(4-chlorophenyl)-5H,6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione

• ChemBase ID: 239968
• Molecular Formular: C9H5ClN4S2
• Molecular Mass: 268.7458
• Monoisotopic Mass: 267.96441586
• SMILES: n12c(sc(=S)[nH]2)nnc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc2n1[nH]c(=S)s2
• InChI: InChI=1S/C9H5ClN4S2/c10-6-3-1-5(2-4-6)7-11-12-8-14(7)13-9(15)16-8/h1-4H,(H,13,15)
• InChIKey: OXQWYKUKTLUOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-5H,6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
• IUPAC Traditional name: 3-(4-chlorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
• Synonyms: 3-(4-chlorophenyl)-5H,6H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione

Database IDs

• MDL Number: MFCD00268870
• PubChem SID: 164295878
• PubChem CID: 14023185

CALCULATED PROPERTIES

• Acid pKa: 10.837115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6172423
• LogD (pH = 7.4): 2.6171036
• Log P: 2.6172442
• Molar Refractivity: 82.6627 cm^3
• Polarizability: 27.18506 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%