3-benzyl-5-(cyclopent-2-en-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 543683
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: n1c(n[nH]c1CC1C=CCC1)Cc1ccccc1
• Canonical SMILES: C1C=CC(C1)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H17N3/c1-2-6-12(7-3-1)10-14-16-15(18-17-14)11-13-8-4-5-9-13/h1-4,6-8,13H,5,9-11H2,(H,16,17,18)
• InChIKey: XGOPYCMJBUHMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-(cyclopent-2-en-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-benzyl-5-(cyclopent-2-en-1-ylmethyl)-1H-1,2,4-triazole
• Synonyms: 3-benzyl-5-(cyclopent-2-en-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.938771
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.611876
• LogD (pH = 7.4): 3.6112096
• Log P: 3.6124353
• Molar Refractivity: 74.9994 cm^3
• Polarizability: 27.617405 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -3.88
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4