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

• ChemBase ID: 230205
• Molecular Formular: C6H5N3S2
• Molecular Mass: 183.254
• Monoisotopic Mass: 182.99248918
• SMILES: c1([nH]c(nn1)S)c1sccc1
• Canonical SMILES: Sc1nnc([nH]1)c1cccs1
• InChI: InChI=1S/C6H5N3S2/c10-6-7-5(8-9-6)4-2-1-3-11-4/h1-3H,(H2,7,8,9,10)
• InChIKey: XTBUTLWCIJDTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-Thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD00105342
• PubChem SID: 164286115
• PubChem CID: 716854

CALCULATED PROPERTIES

• Acid pKa: 7.4613066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4692484
• LogD (pH = 7.4): 1.1210911
• Log P: 1.4736996
• Molar Refractivity: 58.7036 cm^3
• Polarizability: 18.283594 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%