4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-4H-1,2,4-triazole

• ChemBase ID: 460529
• Molecular Formular: C11H12N6
• Molecular Mass: 228.25318
• Monoisotopic Mass: 228.11234441
• SMILES: n12c(nnc1CCCn1cnnc1)cccc2
• Canonical SMILES: c1ccn2c(c1)nnc2CCCn1cnnc1
• InChI: InChI=1S/C11H12N6/c1-2-7-17-10(4-1)14-15-11(17)5-3-6-16-8-12-13-9-16/h1-2,4,7-9H,3,5-6H2
• InChIKey: HSXARUPWSVFSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,4-triazole
• Synonyms: 3-[3-(4H-1,2,4-triazol-4-yl)propyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.73434246
• LogD (pH = 7.4): -0.73285335
• Log P: -0.73283434
• Molar Refractivity: 67.6143 cm^3
• Polarizability: 23.320005 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.17
• LOG S: -1.18
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4