4-(4-chlorophenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239687
• Molecular Formular: C12H8ClN5S
• Molecular Mass: 289.74342
• Monoisotopic Mass: 289.01889396
• SMILES: n1(c(nnc1S)c1nccnc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1nccnc1
• InChI: InChI=1S/C12H8ClN5S/c13-8-1-3-9(4-2-8)18-11(16-17-12(18)19)10-7-14-5-6-15-10/h1-7H,(H,17,19)
• InChIKey: FWPWQNZSDKXUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-(pyrazin-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-chlorophenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01831414
• PubChem SID: 164295597
• PubChem CID: 830138

CALCULATED PROPERTIES

• Acid pKa: 7.248645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4187334
• LogD (pH = 7.4): 1.0598729
• Log P: 1.4262
• Molar Refractivity: 96.9263 cm^3
• Polarizability: 29.948711 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%