5-cyclobutyl-3-phenyl-1H-1,2,4-triazole

• ChemBase ID: 235810
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: n1c(n[nH]c1C1CCC1)c1ccccc1
• Canonical SMILES: C1CC(C1)c1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C12H13N3/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-10/h1-3,5-6,10H,4,7-8H2,(H,13,14,15)
• InChIKey: SZJJHVUXUYGCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutyl-3-phenyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclobutyl-5-phenyl-2H-1,2,4-triazole
• Synonyms: 5-cyclobutyl-3-phenyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD14638943
• PubChem SID: 164291720
• PubChem CID: 61352585

CALCULATED PROPERTIES

• Acid pKa: 11.925882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.33625
• LogD (pH = 7.4): 3.3363347
• Log P: 3.3363483
• Molar Refractivity: 70.7715 cm^3
• Polarizability: 23.097242 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%