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

• ChemBase ID: 58278
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: n1c(n[nH]c1S)c1occc1
• Canonical SMILES: Sc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)
• InChIKey: PQFBWTHPDGFZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1H-1,2,4-triazole-5-thiol; 5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(furan-2-yl)-2H-1,2,4-triazole-3-thiol; 5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 3-(2-Furyl)-1H-1,2,4-triazole-5-thiol; 5-(2-furyl)-4H-1,2,4-triazole-3-thiol; 5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 35771-65-4
• MDL Number: MFCD08436315; MFCD00177249
• PubChem SID: 162063041
• PubChem CID: 716904

CALCULATED PROPERTIES

• Acid pKa: 6.9731255
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.74329615
• LogD (pH = 7.4): -0.1131253
• Log P: 0.7567982
• Molar Refractivity: 54.2046 cm^3
• Polarizability: 16.500874 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%