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

• ChemBase ID: 242478
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]nc1C1CCCCC1)c1occc1
• Canonical SMILES: C1CCC(CC1)c1n[nH]c(n1)c1ccco1
• InChI: InChI=1S/C12H15N3O/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h4,7-9H,1-3,5-6H2,(H,13,14,15)
• InChIKey: KPDIAGWKDNGSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09992703
• PubChem SID: 164298388
• PubChem CID: 17039218

CALCULATED PROPERTIES

• Acid pKa: 8.040863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2312047
• LogD (pH = 7.4): 3.1457841
• Log P: 3.2324228
• Molar Refractivity: 72.2386 cm^3
• Polarizability: 23.64184 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 3.593

Product Information

• Purity: 95%