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

• ChemBase ID: 13161
• Molecular Formular: C8H9N3OS
• Molecular Mass: 195.24156
• Monoisotopic Mass: 195.04663292
• SMILES: n1(c(nnc1S)c1occc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C8H9N3OS/c1-2-11-7(9-10-8(11)13)6-4-3-5-12-6/h3-5H,2H2,1H3,(H,10,13)
• InChIKey: BYOPKDTXYORKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 259153-94-1
• MDL Number: MFCD02671629
• PubChem SID: 160976468
• PubChem CID: 661042

CALCULATED PROPERTIES

• Acid pKa: 7.568179
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3337171
• LogD (pH = 7.4): 1.1231631
• Log P: 1.3372822
• Molar Refractivity: 63.8499 cm^3
• Polarizability: 20.092247 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%