3-[(5-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole

• ChemBase ID: 496836
• Molecular Formular: C12H7ClN6OS
• Molecular Mass: 318.74158
• Monoisotopic Mass: 318.00905755
• SMILES: n12c(nnc1c(ccc2)Cl)c1oc(Sc2[nH]cnn2)cc1
• Canonical SMILES: Clc1cccn2c1nnc2c1ccc(o1)Sc1nnc[nH]1
• InChI: InChI=1S/C12H7ClN6OS/c13-7-2-1-5-19-10(7)16-17-11(19)8-3-4-9(20-8)21-12-14-6-15-18-12/h1-6H,(H,14,15,18)
• InChIKey: KCIPBUVBQGANTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 3-[(5-{8-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole
• Synonyms: 8-chloro-3-[5-(4H-1,2,4-triazol-3-ylthio)-2-furyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.189658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3706168
• LogD (pH = 7.4): 1.3133076
• Log P: 1.3715281
• Molar Refractivity: 93.0316 cm^3
• Polarizability: 30.145372 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -2.88
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 3