3-cyclopropyl-6-[3-(4-fluorophenyl)propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 691760
• Molecular Formular: C15H15FN4S
• Molecular Mass: 302.3698032
• Monoisotopic Mass: 302.10014572
• SMILES: n12c(sc(n2)CCCc2ccc(F)cc2)nnc1C1CC1
• Canonical SMILES: Fc1ccc(cc1)CCCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H15FN4S/c16-12-8-4-10(5-9-12)2-1-3-13-19-20-14(11-6-7-11)17-18-15(20)21-13/h4-5,8-9,11H,1-3,6-7H2
• InChIKey: YKBDKRSYYBNTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-6-[3-(4-fluorophenyl)propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopropyl-6-[3-(4-fluorophenyl)propyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopropyl-6-[3-(4-fluorophenyl)propyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.714348
• LogD (pH = 7.4): 3.7143502
• Log P: 3.7143502
• Molar Refractivity: 102.2462 cm^3
• Polarizability: 29.623749 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.91
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 5