2-{3-[(1E)-pent-1-en-1-yl]-1H-1,2,4-triazol-5-yl}pyridine

• ChemBase ID: 597915
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: n1c([nH]nc1/C=C/CCC)c1ncccc1
• Canonical SMILES: CCC/C=C/c1n[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C12H14N4/c1-2-3-4-8-11-14-12(16-15-11)10-7-5-6-9-13-10/h4-9H,2-3H2,1H3,(H,14,15,16)/b8-4+
• InChIKey: VDJBZGSJULXFID-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1E)-pent-1-en-1-yl]-1H-1,2,4-triazol-5-yl}pyridine
• IUPAC Traditional name: 2-{5-[(1E)-pent-1-en-1-yl]-2H-1,2,4-triazol-3-yl}pyridine
• Synonyms: 2-{3-[(1E)-pent-1-en-1-yl]-1H-1,2,4-triazol-5-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.244243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4735994
• LogD (pH = 7.4): 3.4180126
• Log P: 3.4743671
• Molar Refractivity: 75.6398 cm^3
• Polarizability: 24.686626 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -3.17
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4