2-{1-methyl-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase ID: 731632
• Molecular Formular: C13H15N7
• Molecular Mass: 269.3051
• Monoisotopic Mass: 269.13889352
• SMILES: n1c(nn(c1CCCn1ncnc1)C)c1ncccc1
• Canonical SMILES: Cn1nc(nc1CCCn1cncn1)c1ccccn1
• InChI: InChI=1S/C13H15N7/c1-19-12(6-4-8-20-10-14-9-16-20)17-13(18-19)11-5-2-3-7-15-11/h2-3,5,7,9-10H,4,6,8H2,1H3
• InChIKey: MIDSPYKCQKQBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.125742
• LogD (pH = 7.4): 1.1259882
• Log P: 1.1259915
• Molar Refractivity: 108.4892 cm^3
• Polarizability: 28.296143 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -2.65