3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyridine

• ChemBase ID: 238493
• Molecular Formular: C13H16N4
• Molecular Mass: 228.29294
• Monoisotopic Mass: 228.13749653
• SMILES: n1c([nH]nc1C1CCCCC1)c1cnccc1
• Canonical SMILES: C1CCC(CC1)c1n[nH]c(n1)c1cccnc1
• InChI: InChI=1S/C13H16N4/c1-2-5-10(6-3-1)12-15-13(17-16-12)11-7-4-8-14-9-11/h4,7-10H,1-3,5-6H2,(H,15,16,17)
• InChIKey: CKSUQPRNBBIFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09992704
• PubChem SID: 164294403
• PubChem CID: 17039219

CALCULATED PROPERTIES

• Acid pKa: 11.108847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.931038
• LogD (pH = 7.4): 2.9428232
• Log P: 2.9430597
• Molar Refractivity: 77.6908 cm^3
• Polarizability: 25.870049 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%