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

• ChemBase ID: 234789
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nnc1S)c1occc1)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)c1ccco1
• InChI: InChI=1S/C12H15N3OS/c17-12-14-13-11(10-7-4-8-16-10)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,14,17)
• InChIKey: HUMGDSMVFUPLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01038797
• PubChem SID: 164290699
• PubChem CID: 660017

CALCULATED PROPERTIES

• Acid pKa: 7.767958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.777488
• LogD (pH = 7.4): 2.6317575
• Log P: 2.7797449
• Molar Refractivity: 80.1155 cm^3
• Polarizability: 26.721304 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 3.259

Product Information

• Purity: 95%