6-(3-chlorothiophen-2-yl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 549352
• Molecular Formular: C10H7ClN4S2
• Molecular Mass: 282.77238
• Monoisotopic Mass: 281.98006592
• SMILES: n12c(sc(n1)c1c(ccs1)Cl)nnc2C1CC1
• Canonical SMILES: Clc1ccsc1c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C10H7ClN4S2/c11-6-3-4-16-7(6)9-14-15-8(5-1-2-5)12-13-10(15)17-9/h3-5H,1-2H2
• InChIKey: SYKPTBQFLCHXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorothiophen-2-yl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(3-chlorothiophen-2-yl)-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(3-chloro-2-thienyl)-3-cyclopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1310675
• LogD (pH = 7.4): 3.1310694
• Log P: 3.1310694
• Molar Refractivity: 100.4615 cm^3
• Polarizability: 25.922865 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.21
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2